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# FP-LMTO studies of hypothetical compounds with the 𝛽-SiAlON-like structure in Si–(Mg,Al)–O–N systems

## I Introduction

$`\beta `$-SiAlONs are solid solutions (SS) of variable composition formed from $`\beta `$-Si3N4 by $`\mathrm{Al}\mathrm{Si}`$, $`\mathrm{O}\mathrm{N}`$ substitutions (composition Si6-xAlxOxN8-x, $`x=04.2`$). They possess a unique set of high thermal and chemical stability, hardness, thermal conductivity, electroinsulating characteristics, which define their application in ceramic industry ceram . Some peculiarities of the electronic structure of these disordered SS are considered in papers siching ; tanaka ; tanaka1 .

The investigation of atomic ordering effects (AOE) inmat  by the semi-empirical tight-binding band method (EHT) allowed to predict the existence of the so-called “impurity channels” in $`\beta `$-SiAlON — extended along $`c`$ axis quasi-one-dimensional (1D) structures constituted by 12-atomic alumoxide rings (fig. 1). The simulation of the ordered and disordered states of $`\beta `$-SiAlON by the cluster discrete variation method (DVM) ryz  and the band full-potential linear muffin-tin orbitals method (FP-LMTO) flmto  confirmed higher stability of the ordered state and revealed differences in their electronic structure and bond indices.

The formation of 1D-structures in $`\beta `$-SiAlON was explained in inmat  by the “trend” of the system to reduce the number of Si–O, Al–O bonds containing unfavorable antibonding states. This resulted in localization of those states in impurity channels. Taking this fact into account, it was supposed in dis  that the reduction of valence electrons concentration (VEC) in the impurity channels by the partial substitution $`\mathrm{Al}\mathrm{M}^{\mathrm{I},\mathrm{II}}`$ ($`\mathrm{M}^{\mathrm{I},\mathrm{II}}`$ — I, II group elements, composition $`\mathrm{Si}_{6\mathrm{x}}\mathrm{Al}_{\mathrm{x}\mathrm{y}}\mathrm{M}_{}^{\mathrm{I},\mathrm{II}}{}_{\mathrm{y}}{}^{}\mathrm{O}_\mathrm{x}\mathrm{N}_{8\mathrm{x}}`$) might increase the stability of the material and induce the conductivity, which would be localized in 1D-structures.

Further investigations of AOE in the Si–Mg–O–N system by the EHT method simgon  showed that SS of the Si6-xMgxO2xN8-2x composition could not be formed because of unlimited growth of clusters containing Mg and O atoms. That result was supported by experiments exp1 ; exp2 . According to simgon , the stabilization of SS in the Si–Mg–O–N system was possible at the stoichiometric compositions Si6-xMgxOxN8-x or with stabilizing additives, for example Zr ($`\mathrm{Si}_{6\mathrm{x}}\mathrm{Mg}_{\mathrm{x}/2}\mathrm{Zr}_{\mathrm{x}/2}\mathrm{O}_\mathrm{x}\mathrm{N}_{8\mathrm{x}}`$) or S (Si6-xMgxOxN8-2xSx). For the latter system, antibonding impurity states were found in the bandgap interval of Si3N4, which meant a low stability of such SS. Analogous data were obtained for the Si–Be–O–N system sibeon .

In this paper, the electronic and energy properties of $`\beta `$-Si3N4, Si6-xAlxOxN8-x, as well as potentially stable structures Si6-xMgxO2xN8-2x, Si6-xMgxOxN8-2xSx, Si6-xMgxOxN8-x, Si6-xMgx/2Alx/2OxN8-x obtained in simgon , are simulated by the ab-initio FP-LMTO method.

## II Methods and models

The basic $`\beta `$-Si3N4 has a hexagonal structure with the $`P6_3`$ space group, lattice constants $`a=7.586`$, $`c=2.902`$Å and contains 14 atoms in a unit cell struct . In the present calculations, we used 56-atomic supercells ($`2\times 2\times 1`$) similar to those applied in flmto . The following compositions of the supercells are considered: $`\mathrm{Si}_{24}\mathrm{N}_{32}`$, $`\mathrm{Si}_{18}\mathrm{Al}_6\mathrm{O}_6\mathrm{N}_{26}`$, $`\mathrm{Si}_{18}\mathrm{Mg}_6\mathrm{O}_{12}\mathrm{N}_{20}`$, $`\mathrm{Si}_{18}\mathrm{Mg}_6\mathrm{O}_6\mathrm{N}_{20}\mathrm{S}_6`$, $`\mathrm{Si}_{18}\mathrm{Mg}_6\mathrm{O}_6\mathrm{N}_{26}`$, $`\mathrm{Si}_{18}\mathrm{Mg}_3\mathrm{Al}_3\mathrm{O}_6\mathrm{N}_{26}`$, which correspond to the stoichiometric compositions Si3N4, Si6-xAlxOxN8-x, Si6-xMgxO2xN8-2x, Si6-xMgxOxN8-2xSx, Si6-xMgxOxN8-x, Si6-xMgx/2Alx/2OxN8-x ($`x=1.5`$, fig. 1), respectively. The atoms distribution in the cells complies with inmat ; simgon , the lattice relaxation is not taken into account. For the Si6-xMgxO2xN8-2x and Si6-xMgxOxN8-2xSx SS, N1 atoms are replaced respectively by O and S atoms (fig. 1a), which are in “excess” in comparison with Si6-xAlxOxN8-x, see simgon .

The calculations are performed in the framework of the local density approximation (LDA) by the FP-LMTO method lmfp . The realization of this method differs from that in flmto  by using smoothed Hankel functions instead of unsmoothed ones, and by the representation of the charge density. In flmto , it was defined as $`n=n_{\mathrm{MT}}+n_{rem}`$, where $`n_{\mathrm{MT}}`$, $`n_{rem}`$ — densities within and outside the spheres, respectively, while in lmfp  it is expressed as $`n=n_0+n_1n_2`$, where $`n_0`$$`n_2`$ are respectively a smooth density carried on a uniform mesh, the true density in a $`Y_L`$ expansion inside each augmentation sphere, and a one-center expansion of the smooth density inside each augmentation sphere.

The correlation energy in this work is calculated with the Barth-Hedin formula corr . As $`a/c,b/c0.21`$ for the chosen supercells, the $`8\times 8\times 40`$ and $`54\times 54\times 9`$ meshes are used for the $`k`$-space and charge density, respectively. To satisfy the method’s requirement of close-packing, 48 “empty” spheres are included. The following values of sphere radii are chosen: 1.75 (Si, Al, Mg), 1.47 (N, O, S) and 1.51–2.05 a.u. (for empty spheres). The atomic orbital basis set includes $`s,p,d`$ states for Mg, Al, Si; $`s,p`$ electrons for N, O, S; and $`s`$ states for empty spheres.

## III Results and discussion

### III.1 $`\beta `$-Si3N4 and Si6-xAlxOxN8-x

The electronic properties of Si3N4 and Si6-xAlxOxN8-x are considered in ryz ; flmto ; siching ; sin1 ; sin2 ; sin3  in detail. Here we discuss only the differences in the electronic and energy characteristics of the ordered systems, which are due to the method lmfp  applied.

The band structures (BS) and the total densities of states (TDOS) of $`\beta `$-Si3N4 and Si6-xAlxOxN8-x are depicted in fig. 2a,b. Their band parameters and cohesion energies ($`E_{coh}`$) are presented in table 1 in comparison with the data of other publications. In good agreement with flmto ; ryz ; sin1 ; sin2 ; sin3 , the valence band (VB) of $`\beta `$-Si3N4 contains two subbands (SB) — a low SB consisting of N$`2s`$ and Si$`3s,p,d`$ states and a high SB, which includes N$`2p`$ and Si$`3s,p,d`$ states and separated from the conduction band (CB) by a wide bandgap ($`\mathrm{\Delta }E_g=4.4`$ eV). It is seen that, according to various authors flmto ; ryz ; sin1 ; sin2 ; sin3 , the bandgap width of Si3N4 ranges from 4.1 to 5.18 eV, thus, our result agrees well with the above findings. This value is smaller than the experimental one, but it is a characteristic feature of the LMTO methods. A similar degree of agreement can be found for other band parameters (see table 1) except for a wider forbidden states interval (FSI). The positions, intensities and compositions of the main peaks in this calculation are also in agreement corresponding to that of the above parameters. Our $`E_{coh}`$ value (5.18) also compies well with that obtained in sin1  (5.31 eV/atom), but differs essentially from that in flmto . A value closer to the latter result is obtained if we choose a thin $`30\times 30\times 6`$ direct space mesh. Our calculations of $`\beta `$-Si3N4 with a 14-atomic cell and a denser mesh yield $`E_{coh}=5.27`$ eV/atom.

$`\beta `$-SiAlON contains three SB in the VB — high (O$`2s`$, N$`2s`$, Si$`3s,p,d`$, Al$`3s,p,d`$), middle (N$`2s`$, Si$`3s,p,d`$ and a small amount of Al$`3s,p,d`$) and low (O$`2s`$, Al$`3s,p,d`$) — separated from each other by two forbidden states intervals (FSI), fig. 2b. Its bandgap ($`\mathrm{\Delta }E_g=1.9`$ eV), SB, FSI widths and the cohesion energy ($`E_{coh}=4.43`$ eV/atom) (table 1) agree with the data of other pulications flmto ; ryz  as they did for Si3N4 above.

Generally, the present results are in good agreement with other calculations and experiments.

### III.2 Si6-xMgxO2xN8-2x

According to simgon , the structure of the Si6-xMgxO2xN8-2x SS used in this calculation (fig. 1) is not the only possible one. This configuration is chosen because its symmetry coincides with that of Si6-xAlxOxN8-x, which allows to consider only the chemical composition altering effects without the symmetry correction.

The band structure and TDOS of the Si6-xMgxO2xN8-2x SS are shown in fig. 2c and some band and energy parameters are listed in table 2. One can see that the system contains Mg$`3s,p,d`$, Si$`3s,p,d`$, N$`2p`$, O$`2p`$ states in the bandgap interval of Si3N4 and is a semimetal with $`\mathrm{\Delta }\mathrm{\Gamma }`$ transition. The presence of those states causes a shift of the spectrum of the system by $`4`$ eV downwards as compared with Si3N4. The TDOS of Si6-xMgxO2xN8-2x contains also two quasi-core SB of O$`2s`$ states. The lower one (A, fig. 2) looks like that in $`\beta `$-SiAlON, whereas the higher SB (B) is specific for this SS.

The cohesion energy of the Si6-xMgxO2xN8-2x SS is 3.2 eV/atom, which is much less than that for $`\beta `$-SiAlON and especially for $`\beta `$-Si3N4. This fact confirms the conclusion simgon  about instability of the Si6-xMgxO2xN8-2x SS.

### III.3 Si6-xMgxOxN8-2xSx

According to simgon , the presence of sulfur in Si6-xMgxOxN8-2xSx leads to appearance of filled states in the bandgap interval, which includes antibonding states of Si–N, Si–S bonds. Let us compare that model with ab-initio calculations results.

As is seen from (fig. 2d), the TDOS of Si6-xMgxOxN8-2xSx contains the impurity states separated into a subband C composed by Si$`3s,p,d`$, S$`2p`$, N$`2p`$ states and admixed to the lower edge of the CB. This results in almost tree-times reduction of the bandgap width ($`\mathrm{\Delta }E_g=1.6`$ eV, table 2) with respect to $`\beta `$-Si3N4. The bandgap in Si6-xMgxOxN8-2xSx is formed by the indirect transition $`\mathrm{\Delta }_1\mathrm{\Delta }_2`$. Another subband D of O$`2s`$ states appears near the N$`2s`$ subband. The S$`2s`$ and S$`2p`$ states are admixed to the N$`2s`$ and N$`2p`$ SB.

In agreement with simgon , the cohesion energy of Si6-xMgxOxN8-2xSx is 3.0 eV/atom, which indicates a low stability of such SS.

### III.4 Si6-xMgxOxN8-x

The band structure and TDOS of Si6-xMgxOxN8-x are depicted in fig. 2e. The partial densities of states (PDOS) are also shown in fig. 3. It is seen that the TDOS of Si6-xMgxOxN8-x contains two subbands in the VB — high and low — with contributions from Si$`3s,p,d`$, N$`2p`$, Mg$`3s,p,d`$, O$`2p`$ and Si$`3s,p,d`$, N$`2s`$, Mg$`3s,p,d`$, O$`2s`$ states respectively. The substitution $`\mathrm{Mg}\mathrm{Al}`$ in Si6-xAlxOxN8-x leads to electron deficiency in the resulting Si6-xMgxOxN8-x. Thus, this brings about a shift of the Fermi energy ($`E_F`$) to a lower value and gives rise to electronic states at $`E_F`$, the number of which is $`N(E_F)=3.010^3`$ states/eV cell (table 2).

The lower edge of the CB of Si6-xMgxOxN8-x is formed mainly by O$`2p`$ and to a lesser degree by N$`2p`$ states. Their contributions to the density of states at the Fermi energy ($`N_\mathrm{i}(E_F)`$, i$`=`$Si–Si3, N–N4, Mg, O) are 101 (O), 46 (N1), 12 (N), 8 (N2), 5 (N4), 4 (N3) states/eV atom in the order of distances from the impurity channel (fig. 1). Other atoms do not give any substantial number of states to $`N(E_F)`$: 1.4 (Mg, Si, Si1), 0.5 (Si2) states/eV atom. This is indicative of a localized character of free O- and N-states, hence, we do not expect electroconductivity in Si6-xMgxOxN8-x. A decrease in the atoms contribution to $`N(E_F)`$ with the distance from the impurity channel demonstrates the charge screening effect.

As is seen from PDOS (fig. 3), Mg- and O-states are concentrated mainly in $`[1.4:1.2]`$ (O$`2s`$, Mg$`3s`$) and $`[0.4:0.05]`$ Ry (O$`2p`$, Mg$`3s,p,d`$) intervals (respectively, $`[19.0:16.3]`$ and $`[5.4:0.7]`$ eV). The lower Mg–O hybridized states are responsible for formation of the E (fig. 2e) peak, whereas the higher states contribute into the F region. The degenerated Si$`3p`$-N$`2s`$ states of the highest peak (G, fig. 2a) of the lower subband in Si3N4 are split into H and H’ peaks (fig. 2e) in Si6-xMgxOxN8-x. This is due to the charge nonequivalence of Si–Si2 and N–N4 atoms (fig. 1). The greatest contribution to the H peak is made by N1 atoms; it decreases with the distance from the impurity channel (fig. 3). On the contrary, the contribution to the H’ peak increases.

The cohesion energy calculation of Si6-xMgxOxN8-x (3.8 eV/atom) revealed a higher stability of this SS in comparison with the Si6-xMgxO2xN8-2x and Si6-xMgxOxN8-2xSx systems (table 2).

### III.5 SS of the general composition Si6-xMgx-yMyOxN8-x

As was noted above, O, N atoms have a large amount of states at $`E_F`$ in the Si6-xMgxOxN8-x SS, but the conductivity is unlikely in this SS mainly because of a low contribution of Mg atoms to $`N(E_F)`$. It may be supposed that the conductivity can be increased by partial substitution Mg$``$M (composition Si6-xMgx-yMyOxN8-x), which favors the formation of electronic states at $`E_F`$. In this case the conductivity along –M–O–M–O– chains can be expected. This means that, depending on the stacking type of M and Mg atoms, quasi-linear, ring-like or spiral conductors can be formed at $`y=x/3x/2`$, which are separated from each other by insulating –Mg–O–Mg–O– chains, fig. 4.

The most interesting case is that of spiral structures, which may be interpreted as nano-sized solenoids. A potential difference applied to that solenoid may induce the magnetic field localized within the impurity channel and directed along the $`c`$ axis. This effect can be used, in particular, for producing electronic memory. For instance, by placing the magnetic atoms into the cavity of the impurity channel and altering the juice direction, it may be possible to change the direction of their magnetic moments vectors. This may be interpreted as the changing of the memory element state ($`01`$ or $`10`$).

At present, the search for the compositions in the Si6-xMgx-yMyOxN8-x systems is in progress.The Si6-xMgx/2Alx/2OxN8-x SS is considered below as an example.

### III.6 Si6-xMgx/2Alx/2OxN8-x

In this paper we study the Si6-xMgx/2Alx/2OxN8-x SS with the quasi-linear type of ordering of Al and Mg atoms (fig. 1b, 4a).

The substitution of Al atoms for Mg in Si6-xMgxOxN8-x causes the following changes in the electronic and energy properties (fig. 2f, table 2) of the resulting Si6-xMgx/2Alx/2OxN8-x. Subband I of quasi-core O$`2s`$ states is formed, which is similar that in Si6-xAlxOxN8-x one, but the first SB lies in a higher energy interval than the second one (fig. 2b,f). Pick J shifts by $`0.7`$ eV downword with respect to peak E in Si6-xMgxOxN8-x, and the distance between peaks K and K’ shortens in comparison with H and H’ (fig. 2e,f). The TDOS at $`E_F`$ decreases ($`2.010^3`$ states/eV cell) in Si6-xMgx/2Alx/2OxN8-x with respect to Si6-xMgxOxN8-x (table 2), which is due to partial filling of empty O$`2p`$ states in Si6-xMgxOxN8-x occurring when Al atoms replace Mg. In general, the electronic structure of Si6-xMgx/2Alx/2OxN8-x has an intermediate shape between Si6-xAlxOxN8-x and Si6-xMgxOxN8-x, but the splitting of O$`2s,p`$ states, which occurs in $`\beta `$-SiAlON when high symmetry structures (impurity channels) are formed, is not observed.

The analysis of PDOS (fig. 5) shows that peaks I, J (fig. 2) are constituted by O$`2s`$ states of O1 and O atoms respectively. Taking into account the difference in the environment of O and O1 atoms (OAlMg2, O1Al2Mg), one can trace the tendency of shifting O$`2s`$ states with increasing amount of Al in the coordination of O-atoms. The positions of the highest peaks in O$`2s`$ subbands for the OAl3, OAl2Mg, OAlMg2, OMg3 coordinations are $`1.818`$, $`1.45`$, $`1.34`$, $`1.29`$ Ry ($`24.74`$, $`19.73`$, $`18.23`$, $`17.55`$ eV), respectively (see fig. 2, 3, 5). A similar tendency can be determined also for O$`2p`$ states.

According to fig. 5, the closest to Mg atoms N1, N, N2 and Si3, Si4, Si2 (in the order of distances from Mg) are responsible for the splitting of N$`2s`$ states into K and K’ peaks, and their contribution into K peak grows with approaching to Mg.

In spite of a small change in the $`N(E_F)`$ value for Si6-xMgx/2Alx/2OxN8-x in comparison with Si6-xMgxOxN8-x, the composition of the TDOS at $`E_F`$ differs considerably. If in Si6-xMgxOxN8-x the highest value of $`N_\mathrm{i}(E_F)`$ belongs to $`\mathrm{i}=\mathrm{O}`$ atoms, in the Si6-xMgx/2Alx/2OxN8-x SS it is not so high (16, 5 states/eV atom for O, O1, respectively; fig. 5). The main contribution to $`N(E_F)`$ is made by N6 (95) and N1 (54 states/eV atom). The larger value of $`N_{\mathrm{N6}}(E_F)`$ occurs because the Fermi energy is at a peak for those atoms, whereas for N1 atoms it is on a slope. In the Si6-xMgx/2Alx/2OxN8-x SS, $`N_\mathrm{i}(E_F)`$ tends to decrease with the distance from Mg atoms (54 (N1), 14 (N2), 11 (N, N9), 8 (N8); 1.4 (Si3, Si4), 0.7 (Si2)) similarly to that in Si6-xMgxOxN8-x. But this cannot take place for the atoms closest to Al (95 (N6), 14 (N7), 16 (N5), 12 (N4), 19 (N3); 2.7 (Si, Si1), 0.7 (Si5)). The data presented here reveal a localized character of the free states. Therefore, we expect Si6-xMgx/2Alx/2OxN8-x to be an insulator.

The cohesion energy of the Si6-xMgx/2Alx/2OxN8-x SS is 4.17 eV/atom (table 2). This value can be used for the analysis of ordering in the system in question. As the impurity channels in this system are at a considerable distance from each other, we may assume that the interaction between them is small. Hence, we admit that the cohesion energy of the system of the composition Si6-xMgx/2Alx/2OxN8-x, which includes separate Al- and Mg-containing impurity channels, is expressed by the formula $`E_{coh}^{Sep}=0.5(E_{coh}^{\mathrm{Si}_{6\mathrm{x}}\mathrm{Al}_\mathrm{x}\mathrm{O}_\mathrm{x}\mathrm{N}_{8\mathrm{x}}}+E_{coh}^{\mathrm{Si}_{6\mathrm{x}}\mathrm{Mg}_\mathrm{x}\mathrm{O}_\mathrm{x}\mathrm{N}_{8\mathrm{x}}})`$. Thus, the energy of ordering of Al and Mg atoms is $`E_o=E_{coh}^{Sep}E_{coh}^{\mathrm{Si}_{6\mathrm{x}}\mathrm{Mg}_{\mathrm{x}/2}\mathrm{Al}_{\mathrm{x}/2}\mathrm{O}_\mathrm{x}\mathrm{N}_{8\mathrm{x}}}=0.055`$ eV/atom (3.15 eV/cell). This means that the ordering of Al and Mg atoms in the form of alternating quasi-linear chains (fig. 4a) is more favorable.

## Conclusions

The simulation of electronic and energy properties of $`\beta `$-Si3N4, Si6-xAlxOxN8-x and hypothetical ordered Si6-xMgxO2xN8-2x, Si6-xMgxOxN8-2xSx, Si6-xMgxOxN8-x, Si6-xMgx/2Alx/2OxN8-x SS allows to make the following conclusions.

1. Comparison of the present results with the data of other publications for $`\beta `$-Si3N4 and Si6-xAlxOxN8-x systems exhibits a good quality of the calculations performed.
2. The stability of the considered systems decrease in the following order: Si3N4 $`>`$ Si6-xAlxOxN8-x $`>`$ Si6-xMgx/2Alx/2OxN8-x $`>`$ Si6-xMgxOxN8-x $`>`$ Si6-xMgxO2xN8-2x $`>`$ Si6-xMgxOxN8-2xSx. The low stability of Si6-xMgxO2xN8-2x and Si6-xMgxOxN8-2xSx is in agreement with experimental data and earlier theoretical studies.
3. The density of states at the Fermi energy in Si6-xMgxOxN8-x is $`3.010^3`$ states/eV cell, but it includes mainly localized O$`2p`$, N$`2p`$ states, and the conductivity in Si6-xMgxOxN8-x is unlikely.
4. Similarly to Si6-xMgxOxN8-x, in the Si6-xMgx/2Alx/2OxN8-x SS the number of states at $`E_F`$ is considerable ($`2.010^3`$ states/eV cell), but they involve mainly localized N$`2p`$ and to a less degree O$`2p`$ states, so, the conductivity here is unlikely. It is established that the positions of O$`2s,p`$ states in Si6-xMgx/2Alx/2OxN8-x strongly depend on the coordination environment of O atoms. Those states shift upward in the series OAl$`{}_{3}{}^{}`$OAl2Mg$``$OAlMg$`{}_{2}{}^{}`$OMg3. The energy of ordering of Al and Mg atoms is estimated to be 3.15 eV/cell.
5. Considering various distributions of M and Mg atoms in the SS of the general composition Si6-xMgx-yMyOxN8-x, we supposed the possibility of the formation of quasi-linear, ring-like and spiral conductors, which can be used, in particular, for quantum memory elements production. However, the simulation of the Si6-xMgx/2Alx/2OxN8-x SS shows that it does not possess such properties. To find a particular composition of the Si6-xMgx-yMyOxN8-x solid solution, we are going to study other possible alternatives ($`\mathrm{M}=\mathrm{Sc},\mathrm{Ga},\mathrm{Y}`$).

###### Acknowledgements.

This work was supported by the Russian Foundation for Basic Research, grant # 01-03-96515 (Ural).


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# Measurement of lepton momentum moments in the decay 𝐵̄→𝑋ℓ𝜈̄ and determination of Heavy Quark Expansion parameters and |𝑉_{𝑐𝑏}|.

## I Introduction

Experimental data on inclusive $`B`$ meson semileptonic decays can in principle provide a very precise method to determine the Cabibbo-Kobayashi-Maskawa (CKM) quark mixing parameter $`|V_{cb}|`$ pdg2002 . A crucial theoretical input is the hadronic matrix element needed to express the measured semileptonic width in terms of $`|V_{cb}|`$. The Heavy Quark Expansion (HQE) manohar-wise ; bigi ; gremm-kap ; secondalph  is a QCD-based approach to inclusive processes that casts perturbative and non-perturbative corrections to the partonic width as power series expansions. An underlying assumption of this approach is quark-hadron duality. It is important to quantify the uncertainties induced by the neglected higher order terms in the non-perturbative expansion, as well as the uncertainty introduced by possible duality violations, in order to achieve a full understanding of the theoretical errors and be able to ascertain the true uncertainty on $`|V_{cb}|`$. The only strategy proposed so far to gather further insight is to measure several quantities predicted in this framework. A precise measurement of the lepton spectrum is an important element of this program and is the key result presented in this paper.

The theoretical expression for the inclusive semileptonic width for $`\overline{B}X\mathrm{}\overline{\nu }`$ ($`\mathrm{}=\mu `$ or $`e`$) through $`𝒪(1/M_B^3)`$ in the non-perturbative expansion and $`\beta _0(\alpha _s/\pi )^2`$ in the perturbative one is given by gremm-kap ; vcb1

$`\mathrm{\Gamma }_{sl}`$ $`=`$ $`{\displaystyle \frac{G_{F}^{}{}_{}{}^{2}|\text{V}_{cb}|^2M_{B}^{}{}_{}{}^{5}}{192\pi ^3}}\mathrm{\hspace{0.33em}0.3689}[11.54{\displaystyle \frac{\alpha _s}{\pi }}1.43\beta _0\left({\displaystyle \frac{\alpha _s}{\pi }}\right)^2`$ (1)
$`1.648{\displaystyle \frac{\overline{\mathrm{\Lambda }}}{M_B}}\left(10.87{\displaystyle \frac{\alpha _s}{\pi }}\right)0.946\left({\displaystyle \frac{\overline{\mathrm{\Lambda }}}{M_B}}\right)^23.185{\displaystyle \frac{\lambda _1}{M_{B}^{}{}_{}{}^{2}}}+0.02{\displaystyle \frac{\lambda _2}{M_{B}^{}{}_{}{}^{2}}}`$
$`0.298\left({\displaystyle \frac{\overline{\mathrm{\Lambda }}}{M_B}}\right)^33.28{\displaystyle \frac{\lambda _1\overline{\mathrm{\Lambda }}}{M_{B}^{}{}_{}{}^{3}}}+10.47{\displaystyle \frac{\lambda _2\overline{\mathrm{\Lambda }}}{M_{B}^{}{}_{}{}^{3}}}6.153{\displaystyle \frac{\rho _1}{M_{B}^{}{}_{}{}^{3}}}+7.482{\displaystyle \frac{\rho _2}{M_{B}^{}{}_{}{}^{3}}}`$
$`7.4{\displaystyle \frac{\tau _1}{M_{B}^{}{}_{}{}^{3}}}+1.491{\displaystyle \frac{\tau _2}{M_{B}^{}{}_{}{}^{3}}}10.41{\displaystyle \frac{\tau _3}{M_{B}^{}{}_{}{}^{3}}}7.482{\displaystyle \frac{\tau _4}{M_{B}^{}{}_{}{}^{3}}}+𝒪\left({\displaystyle \frac{1}{M_{B}^{}{}_{}{}^{4}}}\right)],`$
where $`\beta _0=(332n_f)/3=25/3`$ is the one-loop QCD beta function and $`n_f`$ is the number of relevant flavors and the form factors $`\rho _1`$, $`\rho _2`$, $`\tau _1`$, $`\tau _2`$, $`\tau _3`$, and $`\tau _4`$ are the parameters of the $`1/M_B^3`$ terms in the non-perturbative expansion. These $`1/M_B^3`$ form factors are expected, from dimensional arguments, to be of the order $`\mathrm{\Lambda }_{QCD}^3`$, and thus they are generally assumed to be $`(0.5)^3`$ GeV3. In addition, $`\rho _1`$ is expected to be positive from the vacuum-saturation approximation ikaros-rho1 . Furthermore, as Gremm and Kapustin have noted gremm-kap , the $`B^{}`$-$`B`$ and $`D^{}`$-$`D`$ mass splittings impose the constraint

$$\rho _2\tau _2\tau _4=\frac{\kappa (m_c)M_B^2\mathrm{\Delta }M_B(M_D+\overline{\mathrm{\Lambda }})M_D^2\mathrm{\Delta }M_D(m_B+\overline{\mathrm{\Lambda }})}{M_B+\overline{\mathrm{\Lambda }}\kappa (m_c)(M_D+\overline{\mathrm{\Lambda }})},$$
(2)
where $`m_b`$ and $`m_c`$ represent the beauty and charm quark masses, respectively; $`\kappa (m_c)[\alpha _s(m_c)/\alpha _s(m_b)]^{(3/\beta _0)}`$ and $`\mathrm{\Delta }M_B(\mathrm{\Delta }M_D)`$ represents the vector-pseudoscalar meson splitting in the beauty (charm) sector.

The parameter $`\lambda _1`$ manohar-wise ; bigi  is related to the expectation value of the operator corresponding to the kinetic energy of the $`b`$ quark inside the $`B`$ meson:

$$\lambda _1=\frac{1}{2M_B}B(v)|\overline{h}_v(iD)^2h_v|B(v),$$
(3)
where $`v`$ denotes the 4-velocity of the heavy hadron and $`h_v`$ is the quark field in the heavy quark effective theory. The parameter $`\lambda _2`$ manohar-wise ; bigi  is the expectation value of the leading chromomagnetic operator that breaks the heavy quark spin symmetry. It is formally defined as

$$\lambda _2=\frac{1}{2M_B}B(v)|\overline{h}_v\frac{g}{2}\sigma ^{\mu \nu }G_{\mu \nu }h_v|B(v),$$
(4)
where $`h_v`$ is the heavy quark field and $`|B(v)`$ is the $`B`$ meson state. The value of $`\lambda _2`$ is determined from the $`B^{}B`$ mass difference to be $`0.128\pm 0.010`$ GeV2. The quantity $`\overline{\mathrm{\Lambda }}`$ is related to the $`b`$-quark pole mass $`m_b`$ manohar-wise ; bigi  through the expression

$$m_b=\overline{M}_B\overline{\mathrm{\Lambda }}+\frac{\lambda _1}{2m_b},$$
(5)
where $`\overline{M}_B`$ is the spin-averaged $`B^{()}`$ mass ($`\overline{M}_B=5.313`$ GeV/$`c^2`$). A similar relationship holds between the $`c`$-quark mass $`m_c`$ and the spin-averaged charm meson mass ($`\overline{M}_D=1.975`$ GeV/$`c^2`$).

The shape of the lepton momentum spectrum in $`\overline{B}X\mathrm{}\overline{\nu }`$ decays can be used to measure the HQE parameters $`\lambda _1`$ and $`\overline{\mathrm{\Lambda }}`$, through its energy moments, which are also predicted in the Heavy Quark Expansion. We choose to study truncated moments of the lepton spectrum, with a momentum cut of $`p_{\mathrm{}}1.5`$ GeV/$`c`$ in the $`B`$ meson rest frame. This choice decreases the sensitivity of our measurement to the secondary leptons from the cascade decays ($`bcs\mathrm{}\nu \mathrm{or}d\mathrm{}\nu `$).

We extract the HQE parameters $`\overline{\mathrm{\Lambda }}`$ and $`\lambda _1`$ from measurements of two moments originally suggested by Gremm et al. ***Our notation is different than that used in Ref. ligeti , where R0 is first introduced as R2.:

$$\text{R}_0=\frac{_{1.7\mathrm{GeV}}(d\mathrm{\Gamma }_{sl}/dE_{\mathrm{}})𝑑E_{\mathrm{}}}{_{1.5\mathrm{GeV}}(d\mathrm{\Gamma }_{sl}/dE_{\mathrm{}})𝑑E_{\mathrm{}}}\mathrm{and}$$
(6)
$$\text{R}_1=\frac{_{1.5\mathrm{GeV}}E_{\mathrm{}}(d\mathrm{\Gamma }_{sl}/dE_{\mathrm{}})𝑑E_{\mathrm{}}}{_{1.5\mathrm{GeV}}(d\mathrm{\Gamma }_{sl}/dE_{\mathrm{}})𝑑E_{\mathrm{}}}.$$
(7)
The theoretical expressions for these moments R$`{}_{0,1}{}^{}{}_{}{}^{th}`$ gremm-kap ; chris  are evaluated by integrating the dominant $`bc\mathrm{}\overline{\nu }`$ component of the lepton spectrum. In addition, the small contribution coming from charmless semileptonic decays $`bu\mathrm{}\overline{\nu }`$ is included by adding the contribution from $`d\mathrm{\Gamma }_u/dE_{\mathrm{}}`$, scaled by $`|V_{ub}/V_{cb}|^2`$ ligeti ; chris .

We determine these two moments from the measured lepton spectrum in $`\overline{B}X\mathrm{}\overline{\nu }`$ and insert them in the theoretical expressions to extract the two parameters $`\lambda _1`$ and $`\overline{\mathrm{\Lambda }}`$. We have previously published experimental determinations of $`\overline{\mathrm{\Lambda }}`$ and $`\lambda _1`$ obtained by studying the $`E_\gamma `$ spectrum in $`bs\gamma `$ bsgamma  and the first moment of the mass $`M_X`$ of the hadronic system recoiling against the $`\mathrm{}\overline{\nu }`$ pair in $`\overline{B}X\mathrm{}\overline{\nu }`$ decays eht-moments . We compare our results to these measurements.

In recent years, increasing attention has been focused on “short-range masses,” preferred by some authors as they are not affected by renormalon ambiguities ikaros-kolya . In particular, the so-called 1S $`b`$-quark mass, $`m_b^{1\mathrm{S}}`$, defined as one half of the energy of the 1S $`b\overline{b}`$ state calculated in perturbation theory, has been extracted from $`\mathrm{{\rm Y}}`$(1S) resonance data h1 . The mass $`m_b^{1\mathrm{S}}`$ has been shown to have remarkably well-behaved perturbative relations to other physical quantities such as the hadronic matrix element governing the $`bu`$ semileptonic width aida:mike . Using the formalism developed by Bauer and Trott chris , we have used the spectral moments $`R_0`$ and $`R_1`$ to determine $`m_b^{1\mathrm{S}}`$.

These authors also explore different lepton energy moments, by varying the exponent of the energy in the integrands and the lower limits of integration. In particular, they identify several moments that provide constraints for $`m_b^{1\mathrm{S}}`$ and $`\lambda _1`$ that are less sensitive to higher order terms in the non-perturbative expansion. We study four such moments defined as

$$\text{R}_a^{(3)}=\frac{_{1.7\mathrm{GeV}}E_{\mathrm{}}^{0.7}(d\mathrm{\Gamma }_{sl}/dE_{\mathrm{}})𝑑E_{\mathrm{}}}{_{1.5\mathrm{GeV}}E_{\mathrm{}}^2(d\mathrm{\Gamma }_{sl}/dE_{\mathrm{}})𝑑E_{\mathrm{}}},$$
(8)
$$\text{R}_b^{(3)}=\frac{_{1.6\mathrm{GeV}}E_{\mathrm{}}^{0.9}(d\mathrm{\Gamma }_{sl}/dE_{\mathrm{}})𝑑E_{\mathrm{}}}{_{1.7\mathrm{GeV}}(d\mathrm{\Gamma }_{sl}/dE_{\mathrm{}})𝑑E_{\mathrm{}}},$$
(9)
$$\text{R}_a^{(4)}=\frac{_{1.6\mathrm{GeV}}E_{\mathrm{}}^{0.8}(d\mathrm{\Gamma }_{sl}/dE_{\mathrm{}})𝑑E_{\mathrm{}}}{_{1.7\mathrm{GeV}}(d\mathrm{\Gamma }_{sl}/dE_{\mathrm{}})𝑑E_{\mathrm{}}},\mathrm{and}$$
(10)
$$\text{R}_b^{(4)}=\frac{_{1.6\mathrm{GeV}}E_{\mathrm{}}^{2.5}(d\mathrm{\Gamma }_{sl}/dE_{\mathrm{}})𝑑E_{\mathrm{}}}{_{1.5\mathrm{GeV}}E_{\mathrm{}}^{2.9}(d\mathrm{\Gamma }_{sl}/dE_{\mathrm{}})𝑑E_{\mathrm{}}}.$$
(11)
The values of $`\overline{\mathrm{\Lambda }}`$ and $`\lambda _1`$ determined with the latter set of constraints have different relative weights of the experimental and theoretical uncertainties and thus provide complementary information.

Finally, Bauer and Trott identify moments that are insensitive to $`m_b^{1\mathrm{S}}`$ and $`\lambda _1`$. They suggest that a comparison between theoretical evaluations of these “duality moments” and their experimental values may provide useful constraints on possible quark-hadron duality violations in semileptonic processes. We report our measurement of two such “duality moments”, defined as

$$\text{D}_3=\frac{_{1.6\mathrm{GeV}}E_{\mathrm{}}^{0.7}(d\mathrm{\Gamma }_{sl}/dE_{\mathrm{}})𝑑E_{\mathrm{}}}{_{1.5\mathrm{GeV}}E_{\mathrm{}}^{1.5}(d\mathrm{\Gamma }_{sl}/dE_{\mathrm{}})𝑑E_{\mathrm{}}}$$
(12)
and

$$\text{D}_4=\frac{_{1.6\mathrm{GeV}}E_{\mathrm{}}^{2.3}(d\mathrm{\Gamma }_{sl}/dE_{\mathrm{}})𝑑E_{\mathrm{}}}{_{1.5\mathrm{GeV}}E_{\mathrm{}}^{2.9}(d\mathrm{\Gamma }_{sl}/dE_{\mathrm{}})𝑑E_{\mathrm{}}}.$$
(13)
This measurement, together with new emerging experimental information babarmom ; lepmom , may eventually lead to a more complete assessment of our present understanding of inclusive semileptonic decays.

## II Experimental Method

The data sample used in this study was collected with the CLEO II detector cleoii  at the CESR $`e^+e^{}`$ collider. It consists of an integrated luminosity of 3.14 fb-1 at the $`\mathrm{{\rm Y}}`$(4S) energy, corresponding to a sample of $`3.3\times 10^6`$ $`B\overline{B}`$ events. The continuum background is studied with a sample of $`1.61`$ fb-1 collected at an energy about $`60`$ MeV below the resonance.

We measure the momentum spectrum of electrons and muons with a minimum momentum of 1.5 GeV/$`c`$ in the $`B`$ meson center-of-mass frame. This momentum requirement ensures good efficiency and background rejection for both lepton species, thereby allowing us to check systematic effects with the $`\mu /e`$ ratio. For muons we have adequate efficiency and background rejection only above $`p_\mu `$ 1.3 GeV/$`c`$. In addition, in this range the inclusive spectra are dominated by the direct $`bc\mathrm{}\nu `$ semileptonic decay, with only a small contamination by secondary leptons produced in the decay chain $`bc(s\mathrm{}\nu \mathrm{or}d\mathrm{}\nu )`$.

Electrons are identified with a likelihood method that includes several discriminating variables, most importantly the ratio $`E/p`$ of the energy deposited in the electromagnetic calorimeter to the reconstructed momentum, and the specific ionization in the central drift chamber. Muon candidates are required to penetrate at least five nuclear interaction lengths of absorber material. We use the central part of the detector ($`|\mathrm{cos}\theta |0.71`$ for electrons and $`|\mathrm{cos}\theta |0.61`$ for muons).

The overall efficiency is the product of three factors: the reconstruction efficiency, including event selection criteria and acceptance corrections; the tracking efficiency; and the $`\mu `$ or $`e`$ identification efficiency. The first two factors are estimated with Monte Carlo simulations and checked with data, whereas the lepton identification efficiencies are studied with data: radiative $`\mu `$-pair events for the $`\mu `$ efficiency and radiative Bhabha electron tracks embedded in hadronic events for the $`e`$ efficiency. The $`e`$ identification efficiency is nearly constant in our momentum range and equal to $`(93.8\pm 2.6)\%`$. The $`\mu `$ momentum threshold is near our low momentum cut, and the efficiency rises to a plateau of about 95% above 2.0 GeV/$`c`$. The distortion in momentum induced by radiation emitted in the detector and other instrumental effects is corrected for by using the same Monte Carlo samples used in the efficiency correction.

Figure 1 shows the raw yields for electrons (top) and muons (bottom) from the $`\mathrm{{\rm Y}}`$(4S) sample and the continuum background. The latter is estimated from scaled off-resonance data. The scaling factor for the continuum sample is determined by the ratio of integrated luminosities and continuum cross sections and is $`1.930\pm 0.013`$. This scale factor has been determined independently using tracks with momenta higher than the kinematic limit for $`B`$-meson decay products. In all the cases no statistically significant lepton yield has been observed beyond the endpoint for $`B`$ decays, within errors. The study of these control samples is used to determine the systematic error on the continuum scale factor.

The raw yields include hadrons misidentified as leptons (fakes). This contribution is determined from data as follows. Fake rates are determined from tagged samples: charged pions from $`K_S^0\pi ^+\pi ^{}`$, charged kaons from $`D^+D^0\pi ^+,D^0K^{}\pi ^+`$, and protons from $`\mathrm{\Lambda }p\pi ^{}`$. The momentum-dependent probability for misidentifying a hadron track as an electron or muon is then determined by weighting the pion, kaon, and proton probabilities according to particle abundances determined with $`B\overline{B}`$ Monte Carlo. The fake correction applied to the data is obtained by folding these fake probabilities with the measured spectra of hadronic tracks in $`B\overline{B}`$ events.

We correct for several sources of real leptons. Leptons from $`J/\psi `$ decays are vetoed by combining a candidate with another lepton of the same type and opposite sign and removing it if their invariant mass is within $`3\sigma `$ of the known $`J/\psi `$ mass. A correction is made for veto inefficiency. A similar procedure is applied to electrons and positrons coming from $`\pi ^0`$ Dalitz decays and from $`\gamma `$ conversions.

Finally, we subtract leptons coming from $`\psi (2\mathrm{S})`$ decays or the secondary decays $`bc(s\mathrm{}\nu \mathrm{or}d\mathrm{}\nu )`$ and $`B\tau \mathrm{}\nu \overline{\nu }`$ using Monte Carlo simulations. Figures 2 and 3 show the individual estimated background contributions to our sample. Note that all of the backgrounds are small compared to the signal.

Our goal is a precise determination of the shape of the lepton momentum spectrum, so corrections for the distortion introduced by electroweak radiative effects are important. We use the prescription developed by D. Atwood and W. Marciano atw-marc . This procedure incorporates leading-log and short-distance loop corrections, and sums soft-virtual and real-photon corrections to all orders. It does not incorporate hard-photon bremsstrahlung, which mainly modifies the low energy portion of the electron spectrum, and is not used in our analysis. An independent method of studying QED radiative corrections in semileptonic decays, based on the simulation package PHOTOS photos , has been used to obtain an independent assessment of the corrections. The difference between the two methods is used to obtain the systematic error of this correction.

Finally, we use a Monte Carlo sample of $`bc\mathrm{}\overline{\nu }`$ events to derive a matrix to unfold the corrected spectra from the laboratory frame into the $`B`$-meson rest frame. ($`B`$ mesons produced at the $`\mathrm{{\rm Y}}(4\mathrm{S})`$ by the CESR $`e^+e^{}`$ collider typically have a momentum of $`p_B`$ 300 MeV/$`c`$ in the laboratory frame.) Our lower momentum limit of 1.35 GeV/$`c`$ for the measurement of the lepton spectra ensures that end effects in the unfolding procedure do not introduce distortions into the determination of the spectral moments. The measured spectrum includes leptons from $`bc\mathrm{}\overline{\nu }`$ and $`bu\mathrm{}\overline{\nu }`$. Figure 4 shows the resulting electron and muon spectra. While the curves shown combine both signs of lepton charges, we have also studied positive and negative leptons separately and found good agreement between them. The $`bu\mathrm{}\overline{\nu }`$ tail beyond the endpoint of charmed semileptonic decay is not shown in Fig. 4 but is unfolded and added separately to the measured moments.

Our first step is the determination of the truncated moments R0 and R1 defined in Eqs. (6) and (7), respectively. Using the measured spectra, we evaluate the relevant integrals and obtain the results shown in Table 1, where the first error is statistical and the second is systematic in each quoted number. Table 2 summarizes our studies of several sources of systematic uncertainty and their effect on the moments $`R_0`$ and $`R_1`$. The dominant uncertainty for both lepton species is related to particle identification efficiency. As the moments are ratios of measured quantities, the effects of several uncertainties, which are nearly independent of the lepton energy, cancel. The overall systematic uncertainties are 0.28% for R$`{}_{0}{}^{}{}_{}{}^{exp}`$ and 0.06% for R$`{}_{1}{}^{}{}_{}{}^{exp}`$ for the $`e^\pm `$ sample, and 0.32% and 0.06% for the $`\mu ^\pm `$ sample. These are comparable to the statistical uncertainties.

Since the two moments are extracted from the same spectra, we must use the covariance matrix E$`_{R_0R_1}`$ to extract the HQE parameters. Table 3 shows the numerical values of the E$`_{R_0R_1}`$ elements for electrons and muons.

## III Determination of the HQE parameters

First, we determine $`\overline{\mathrm{\Lambda }}`$ and $`\lambda _1`$ using the published expressions for the moments R0 and R1 in terms of the HQE parametersligeti . In addition, we explore the implications of other constraints derived from the lepton energy spectrum chris .

### III.1 Determination of $`\overline{\mathrm{\Lambda }}`$ and $`\lambda _1`$ from the moments R0 and R1.

The theoretical expressionsligeti ; chris  relating the spectral moments to the HQE parameters include correction terms accounting for electroweak radiative effects and the unfolding from the laboratory to the rest frame. We do not use these additional terms because our data are corrected for these effects. The non-perturbative expansion manohar-wise ; bigi ; gremm-kap  includes terms through order $`1/M_B^3`$ .

The values of the HQE parameters and their experimental uncertainties are obtained by calculating the $`\chi ^2`$ from the measured moments R$`{}_{0}{}^{}{}_{}{}^{exp}`$ and R$`{}_{1}{}^{}{}_{}{}^{exp}`$ and the covariance matrix $`\text{E}_{R_0R_1}`$

$$\chi ^2=\underset{\alpha =0}{\overset{\alpha =1}{}}\underset{\beta =0}{\overset{\beta =1}{}}(\text{R}_\alpha ^{exp}\text{R}_\alpha ^{th})\text{E}_{R_0R_1}^1(\text{R}_\beta ^{exp}\text{R}_\beta ^{th}),$$
(14)
where R$`{}_{0}{}^{}{}_{}{}^{th}`$ and R$`{}_{1}{}^{}{}_{}{}^{th}`$ are

$`\text{R}_0^{th}`$ $`=`$ $`0.65810.315\left({\displaystyle \frac{\overline{\mathrm{\Lambda }}}{\overline{M}_B}}\right)0.68\left({\displaystyle \frac{\overline{\mathrm{\Lambda }}}{\overline{M}_B}}\right)^21.65\left({\displaystyle \frac{\lambda _1}{\overline{M}_{B}^{}{}_{}{}^{2}}}\right)4.94\left({\displaystyle \frac{\lambda _2}{\overline{M}_{B}^{}{}_{}{}^{2}}}\right)`$ (15)
$`+\left|{\displaystyle \frac{V_{ub}}{V_{cb}}}\right|^2\left(0.873.8{\displaystyle \frac{\overline{\mathrm{\Lambda }}}{\overline{M}_B}}\right)1.5\left({\displaystyle \frac{\overline{\mathrm{\Lambda }}}{\overline{M}_B}}\right)^37.1\left({\displaystyle \frac{\overline{\mathrm{\Lambda }}\lambda _1}{\overline{M}_{B}^{}{}_{}{}^{3}}}\right)17.1\left({\displaystyle \frac{\overline{\mathrm{\Lambda }}\lambda _2}{\overline{M}_{B}^{}{}_{}{}^{3}}}\right)`$
$`1.8\left({\displaystyle \frac{\rho _1}{\overline{M}_{B}^{}{}_{}{}^{3}}}\right)+2.3\left({\displaystyle \frac{\rho _2}{\overline{M}_{B}^{}{}_{}{}^{3}}}\right)2.9\left({\displaystyle \frac{\tau _1}{\overline{M}_{B}^{}{}_{}{}^{3}}}\right)1.5\left({\displaystyle \frac{\tau _2}{\overline{M}_{B}^{}{}_{}{}^{3}}}\right)4.0\left({\displaystyle \frac{\tau _3}{\overline{M}_{B}^{}{}_{}{}^{3}}}\right)4.9\left({\displaystyle \frac{\tau _4}{\overline{M}_{B}^{}{}_{}{}^{3}}}\right)`$
$`{\displaystyle \frac{\alpha _s}{\pi }}\left(0.039+0.18{\displaystyle \frac{\overline{\mathrm{\Lambda }}}{\overline{M}_B}}\right)0.098\left({\displaystyle \frac{\alpha _s}{\pi }}\right)^2\beta _0`$
and

$`\text{R}_1^{th}`$ $`=`$ $`1.80590.309\left({\displaystyle \frac{\overline{\mathrm{\Lambda }}}{\overline{M}_B}}\right)0.35\left({\displaystyle \frac{\overline{\mathrm{\Lambda }}}{\overline{M}_B}}\right)^22.32\left({\displaystyle \frac{\lambda _1}{\overline{M}_{B}^{}{}_{}{}^{2}}}\right)3.96\left({\displaystyle \frac{\lambda _2}{\overline{M}_{B}^{}{}_{}{}^{2}}}\right)`$ (16)
$`+\left|{\displaystyle \frac{V_{ub}}{V_{cb}}}\right|^2\left(1.3310.3{\displaystyle \frac{\overline{\mathrm{\Lambda }}}{\overline{M}_B}}\right)0.4({\displaystyle \frac{\overline{\mathrm{\Lambda }}}{\overline{M}_B}})^35.7({\displaystyle \frac{\overline{\mathrm{\Lambda }}\lambda _1}{\overline{M}_{B}^{}{}_{}{}^{3}}})6.8\left({\displaystyle \frac{\overline{\mathrm{\Lambda }}\lambda _2}{\overline{M}_{B}^{}{}_{}{}^{3}}}\right)`$
$`7.7\left({\displaystyle \frac{\rho _1}{\overline{M}_{B}^{}{}_{}{}^{3}}}\right)1.3\left({\displaystyle \frac{\rho _2}{\overline{M}_{B}^{}{}_{}{}^{3}}}\right)3.2({\displaystyle \frac{\tau _1}{\overline{M}_{B}^{}{}_{}{}^{3}}})4.5({\displaystyle \frac{\tau _2}{\overline{M}_{B}^{}{}_{}{}^{3}}})3.1\left({\displaystyle \frac{\tau _3}{\overline{M}_{B}^{}{}_{}{}^{3}}}\right)4.0\left({\displaystyle \frac{\tau _4}{\overline{M}_{B}^{}{}_{}{}^{3}}}\right)`$
$`{\displaystyle \frac{\alpha _s}{\pi }}\left(0.035+0.07{\displaystyle \frac{\overline{\mathrm{\Lambda }}}{\overline{M}_B}}\right)0.082\left({\displaystyle \frac{\alpha _s}{\pi }}\right)^2\beta _0.`$
In Fig. 5 we show the $`\mathrm{\Delta }\chi ^2=1`$ contours for electrons and muons corresponding to the quoted experimental uncertainties.

The theoretical uncertainties on the HQE parameters are determined by varying, with flat distributions, the input parameters within their respective errors: $`|V_{ub}/V_{cb}|=0.09\pm 0.02`$ adam1 , $`\alpha _s=0.22\pm 0.027`$, $`\lambda _2=(0.128\pm 0.010)\mathrm{GeV}^2`$gremm-kap , $`\rho _2=0\pm (0.5)^3`$ GeV3, and $`\tau _i=0.0\pm (0.5)^3`$ GeV3 gremm-kap . The parameter $`\rho _1`$ is taken as $`0.5(0.5)^3\pm 0.5(0.5)^3`$ GeV3, because it is expected to be positive ikaros-rho1 . The contour that contains 68% of the probability is shown in Fig. 6. This procedure for evaluating the theoretical uncertainty from the unknown expansion parameters that enter at order $`1/M_B^3`$ is similar to that used by Gremm and Kapustin gremm-kap  and Bauer and Trott chris , but different from the procedure used in our analysis of hadronic mass moments eht-moments . The dominant theoretical uncertainty is related to the $`1/M_B^3`$ terms in the non-perturbative expansion discussed before. Reference chrisligeti  has explored the convergence of the perturbative and non-perturbative series appearing in the expressions for the moments described in this paper. The most conservative estimate gives a truncation error of at most 20% of the central values of the HQE parameters. The theoretical uncertainties presented in this paper do not include this truncation error. The measured $`\lambda _1`$ and $`\overline{\mathrm{\Lambda }}`$ are given in Table 4.

A previous CLEO measurement used the first moment of the hadronic recoil mass eht-moments  and the first photon energy moment from the $`bs\gamma `$ process bsgamma . Fig. 7 shows a comparison of our results with the previously published ones. We overlay the experimental ellipse from the electron and muon combined spectral measurement, using in this case $`|\frac{V_{ub}}{V_{cb}}|=0.07`$ to be consistent with the assumptions in that paper. The agreement is good, although the theoretical uncertainties do not warrant a very precise comparison.

Using the expression for the full semileptonic decay width given in Eq. (1), we can extract $`|\text{V}_{cb}|`$. We use $`\mathrm{\Gamma }_{sl}^{exp}=(0.43\pm 0.01)\times 10^{10}`$MeV pdg2002 . Assuming the validity of quark-hadron duality, we obtain

$$|\text{V}_{cb}|=(40.8\pm 0.5_{\mathrm{\Gamma }_{sl}}\pm 0.4_{\lambda _1,\overline{\mathrm{\Lambda }}}\pm 0.9_{th})\times 10^3,$$
(17)
where the first uncertainty is from the experimental value of the semileptonic width, the second uncertainty is from the HQE parameters ($`\lambda _1`$ and $`\overline{\mathrm{\Lambda }}`$), and the third uncertainty is the theoretical uncertainty obtained as described above.

### III.2 Determination of the short range mass $`m_b^{1\mathrm{S}}`$.

We use the formalism of Ref. chris  to extract the short range mass of the $`b`$ quark $`m_b^{1\mathrm{S}}`$, defined as $`m_b^{1\mathrm{S}}\overline{M}_B\overline{\mathrm{\Lambda }}^{1\mathrm{S}}`$. Table 5 summarizes the measurement of $`\overline{\mathrm{\Lambda }}^{1\mathrm{S}}`$ and $`\lambda _1`$ for electrons and muons separately, and for the combined sample. Fig. 8 shows the corresponding bands and the $`\delta \chi ^2=1`$ contour. The theoretical uncertainty is extracted using the method described above. Our result, $`m_b^{1\mathrm{S}}=(4.82\pm 0.07_{exp}\pm 0.11_{th})\mathrm{GeV}/c^2`$, is in good agreement with a previous estimate of $`m_b^{1\mathrm{S}}`$ h1  derived from $`\mathrm{{\rm Y}}(1\mathrm{S})`$ data, $`m_b^{1\mathrm{S}}`$$`=4.69\pm 0.03`$ GeV/$`c^2`$.

### III.3 Measurements of additional spectral moments and implications for the HQE parameters

We apply the same experimental procedure described before to measure a variety of spectral moments. In particular, we measure the moments $`R_a^{(3)}`$, $`R_b^{(3)}`$, $`R_a^{(4)}`$, and $`R_b^{(4)}`$ defined in Eqs. (8)-(11). Tables 6 and 7 summarize their measured values, as well as the statistical and systematic errors. Fig. 9 shows the measured $`\overline{\mathrm{\Lambda }}^{1\mathrm{S}}`$ and $`\lambda _1`$ with these two sets of constraints, as well as the constraints derived from the moments $`R_0`$ and $`R_1`$. Although we are able to confirm that $`1/M_B^3`$ terms produce much smaller uncertainties using $`R_{a,b}^{(3,4)}`$, the experimental errors are larger in this case because of the similar slopes for the two constraints. The uncertainty ellipses are still sizeable, but the systematic and theoretical uncertainties have a different nature and magnitude and thus the overall agreement is significant.

Finally, we extract the duality moments $`D_3`$, and $`D_4`$ from the measured shape of the electron and muon spectra. The theoretical predictions for these moments in Ref. chris , evaluated using the values of $`\overline{\mathrm{\Lambda }}^{1\mathrm{S}}`$ and $`\lambda _1`$ reported in this paper, are compared with the measured $`D_{3,4}`$ from the combined lepton sample in Table 8. The agreement is excellent and thus no internal inconsistency of the theory is uncovered in this analysis.

## IV Conclusion

We have measured the lepton momentum spectra in $`\overline{B}X\mathrm{}\overline{\nu }`$ ($`\mathrm{}=e`$ and $`\mu `$) for p $``$ 1.5 GeV/$`c`$ in the B rest frame. From these, we determine the spectral moments R0, R1, R$`{}_{a}{}^{}{}_{}{}^{(3)}`$, R$`{}_{b}{}^{}{}_{}{}^{(3)}`$, R$`{}_{a}{}^{}{}_{}{}^{(4)}`$, R$`{}_{b}{}^{}{}_{}{}^{(4)}`$, D3 and D4.

Using the moments R0 and R1 we extract the HQE parameters $`\overline{\mathrm{\Lambda }}=(0.39\pm 0.03_{stat}\pm 0.06_{sys}\pm 0.12_{th}`$) GeV and $`\lambda _1=(0.25\pm 0.02_{stat}\pm 0.05_{sys}\pm 0.14_{th}`$) GeV2. These results imply that the pole mass $`m_b=(4.90\pm 0.08_{exp}\pm 0.13_{th}`$) GeV/$`c^2`$. The short range mass $`m_b^{1\mathrm{S}}`$ is found to be ($`4.82\pm 0.07_{exp}\pm 0.11_{th}`$) GeV/$`c^2`$. We obtain $`|\text{V}_{cb}|=(40.8\pm 0.5_{\mathrm{\Gamma }_{sl}}\pm 0.4_{\lambda _1,\overline{\mathrm{\Lambda }}}\pm 0.9_{th})\times 10^3`$.

Finally, an extensive study of different spectral moments shows good agreement between independent determinations of the HQE parameters.

## V Acknowledgements

We gratefully acknowledge the effort of the CESR staff in providing us with excellent luminosity and running conditions. M. Selen thanks the Research Corporation, and A.H. Mahmood thanks the Texas Advanced Research Program. This work was supported by the National Science Foundation and the U.S. Department of Energy.

We would also like to thank C. Bauer, Z. Ligeti, and N. G. Uraltsev for helpful discussions.


text:
# Non-Empty Quantum Dot as a Spin-Entangler

## I Introduction

The quantum theory of computation and information has been rapidly developed in the past years on the basis of quantum mechanics. The quantum computation and communication requires quantum operations (quantum gates) on quantum bits (qubits). Unlike the classical bit of information that always takes either $`\mathrm{"}0\mathrm{"}`$ or $`\mathrm{"}1\mathrm{"}`$ value, the qubit is a two-level quantum system which can be prepared in arbitrary superpositions of its two states, usually denoted as $`|0>`$ and $`|1>`$. The principle of superposition also applies to input and out registers of quantum circuits. The principle of superposition has no correspondence in classical information theory and leads to the so-called quantum parallelism QParallel  and other novel properties in quantum computation theory QParallOthers . Up to date, several quantum systems have been considered as qubits and quantum gates. For examples, nuclear magnetic resonance quantum computing NMR , neutral atoms neutralAtom , low-capacitance Josephson junctions JJQubit , trapped ions ionsQubit , cavity QED schemes QEDscheme , and the spin states of coupled semiconductor quantum dots QdotsGates  etc., are proposed or have been used to implement qubits and universal quantum gates for quantum computation .

In addition to the principle of superposition, the nonlocal nature of entangled quantum states also play important roles in quantum computation and communication. The Einstein-Podolsky-Rosen (EPR) pairs EPR  are essential in many striking phenomena such as quantum teleportation teleport , dense coding denseCode , secure quantum communication secureCommunicate , and the tests of the violation of Bell’s inequality Bell . These interesting phenomena have been tested in experimental demonstrations which used entangled photons as EPR pairs. Although such tests exist for photons, they have not been tested for electrons since it is difficult to produce and detect entangled electrons in solid-state environment. Recently, several proposals have been raised to generate Oliver ; GateQwire ; 2dotsEntangle  and detect ProbEntangle  entangled electrons . There are several main motivations for these proposals. First, electron spins in semiconductor environment have been demonstrated to have long dephasing times approaching microseconds spindephase . Since the qubits defined as electron spins are mobile, they can be good candidates for implementing quantum communication in solid-state environment. Second, the EPR electrons can be spatially separated from each other thus the control of nonlocality can be implemented. Third, solid-state qubits may be integrated into large quantum networks which are required for the realization of quantum computers.

Among the proposals for generation of electron entanglement, many of them propose quantum dots as the spin-entanglers Oliver ; 2dotsEntangle . Recher et al. 2dotsEntangle  suggest using two coupled quantum dots that are coupled to one s-wave superconductor input lead and two normal Fermi output leads as a electron spin-entangler. Two electrons from the superconductor tunnel coherently into different output leads via different quantum dots by the Andreev process in the Coulomb blockade regime with the presence of voltage bias. Oliver et al. Oliver  suggest using an empty single-level quantum dot with one input and two output leads as the spin-entangler. The leads are nondegerate and of narrow widths in energy so that they act as energy filters for the input and output electrons. The leads are arranged to suppress any single-electron tunneling process. Only two input electrons can co-tunnel from the input lead into different output leads via the dot. In this scheme, the double occupancy of the dot will incur an on-site Coulomb interaction which then mediates electron entanglement. Therefore, two input electrons with opposite spins will be in the spin-singlet state at the output leads after co-tunneling through the dot.

In this paper, we showed that the quantum dot needs not to be an empty one to become a spin-entangler as in the scheme proposed by Oliver et al.Oliver . In contrast, the quantum dot can be occupied either by a single electron or by two electrons with different spins. When there is one electron occupying the dot, it is possible to obtain a net spin-triplet amplitude at the output leads if the dot electron does not flip its spin after the co-tunneling processes. When there are two electrons with different spins occupying the dot, a net spin-singlet state is obtained after co-tunneling two input electrons. The other final states such as the spin-triplet and the same-spin states at the output leads destructively interfere in this case. It is noted that the on-site Coulomb interaction still plays the role of entanglement mediator as usual. Therefore when the Coulomb interaction is turned off, all possible final states destructively interfere thus give vanishing transition amplitudes.

## II The quantum dot system

The arrangement of the quantum dot system and its energy band diagram are given in Ref.Oliver  and also in Fig.1. Through out this paper we assume that the quantum dot has only a single spin-degenerate energy level, thus no single electron excitation inside the dot is allowed. According to Pauli’s principle of exclusion, the dot can accommodate at most two electrons with different spins. Same-spin electrons will not co-exist within the dot. An on-site Coulomb interaction is assumed to incur when two different-spin electrons occupy the dot. In general, the quantum dot system is described by the Anderson Hamiltonian $`\widehat{H}`$ as follows:

$`\widehat{H}`$ $`=`$ $`\widehat{H_0}+\widehat{V},`$
$`\widehat{H_0}`$ $`=`$ $`{\displaystyle \underset{\eta ,k,\sigma }{}}\epsilon _{\eta ,k}\widehat{a}_{\eta ,k,\sigma }^+\widehat{a}_{\eta ,k,\sigma }+{\displaystyle \underset{\sigma }{}}\epsilon _d\widehat{c}_\sigma ^+\widehat{c}_\sigma +U\widehat{n}_{}\widehat{n}_{},`$
$`\widehat{V}`$ $`=`$ $`{\displaystyle \underset{\eta ,k,\sigma }{}}(V_\eta \widehat{a}_{\eta ,k,\sigma }^+\widehat{c}_\sigma +h.c.),`$ (1)
where $`\eta (L,R_1,R_2)`$ denotes the lead label, $`k`$ is the lead electron momentum, $`\sigma `$ is the electron spin, $`\widehat{a}_{\eta ,k,\sigma }^+(\widehat{a}_{\eta ,k,\sigma })`$ is the creation (annihilation) operator for the lead electrons, $`\widehat{c}_\sigma ^+(\widehat{c}_\sigma )`$ is the creation (annihilation) operator for the dot electrons, $`\widehat{n}_\sigma `$ is the number operator for the dot electrons with spin $`\sigma `$, and $`U`$ denotes the charging energy. The tunneling matrix element between the dot and the lead states is given by $`V_\eta `$.

As shown in Fig.1(a), two electrons co-tunnel through the dot and become spatially separated at the output leads $`R_1`$ and $`R_2`$. Any single-electron tunneling is forbidden in this model. This can be achieved by biasing the dot system such that no energy of a single left lead electron equals the energy of a right lead electron, i.e., $`\epsilon _{L,k}\epsilon _{R_1,k_1}\epsilon _{R_2,k_2}`$, and that the conservation of energy holds for virtual two-electron co-tunneling, $`\epsilon _{L,k}+\epsilon _{L,k^{^{}}}=\epsilon _{R_1,k_1}+\epsilon _{R_2,k_2}`$. Through out the paper, we assign the dot level energy $`\epsilon _d`$ to be zero without loss of generality. The energy separation for the left lead electrons is required to be smaller than the energy separation for the right leads, i.e., $`\mathrm{}_L<\mathrm{}_R`$. On the other hand, the widths of the lead energy bands are required to be narrow so that the leads act as energy filters. The energies of the two right leads are required to below their quasi-Fermi levels such that the right leads are empty. In general, the left lead is assumed to be filled of electrons. As we will show later, a net amplitude for the singlet-spin state at the output leads is filtered out from a two-electron input in the case that the dot is occupied by two electrons. However, several final states may have nonzero transition amplitudes when the dot is occupied by a single electron.

From the Hamiltonian given in Eq.(1), the lowest order contribution to the co-tunneling processes is $`𝒪(V^4)`$. We calculate the transition amplitudes for the co-tunneling processes by using the transition matrix formalism,

$$\widehat{T}(\epsilon _i)=\widehat{V}\frac{1}{\epsilon _i\widehat{H}_0}\widehat{V}\frac{1}{\epsilon _i\widehat{H}_0}\widehat{V}\frac{1}{\epsilon _i\widehat{H}_0}\widehat{V},$$
(2)
where $`\epsilon _i`$ is the energy of the initial state of the system and $`\widehat{T}(\epsilon _i)`$ is the transition operator that is relevant to the two-electron co-tunneling. Thus the transition amplitude between the initial state $`|\phi _i>`$ and the final state $`|\phi _f>`$ is given by $`<\phi _f|\widehat{T}(\epsilon _i)|\phi _i>`$.

## III Quantum dot occupied by two electrons

In this section, we assume that the quantum dot is occupied by two electrons with different spins, i.e., spin up $`()`$ and spin down $`()`$. In general, the spins of the input electrons will be one of the following four combinations: $`(\sigma \sigma ^{})=()`$, $`()`$, $`()`$ and $`()`$. The initial four-electron state is given by

$$|\phi _i>=\widehat{c}_{()}^+\widehat{c}_{()}^+\widehat{a}_{L,k,\sigma }^+\widehat{a}_{L,k^{},\sigma ^{}}^+|\text{ }0>,$$
(3)
where $`|\text{ }0>`$ denotes the zero-particle state of the model system. The energies for the input electrons are denoted as $`\epsilon _{L,k}=E_L+\mathrm{}_L`$ and $`\epsilon _{L,k^{}}=E_L\mathrm{}_L`$ such that the energy of the initial state is $`\epsilon _i=2E_L+U`$. Therefore, the co-tunneling amplitude for $`(\sigma \sigma ^{})=()`$ can be obtained from the amplitude for $`(\sigma \sigma ^{})=()`$ by replacing $`\mathrm{}_L`$ with $`\mathrm{}_L`$ in the amplitude. On the other hand, since the tunneling matrix element $`V_\eta `$ is spin-blind the transition amplitude for the case $`(\sigma \sigma ^{})=()`$ should be equal to the amplitude of the case $`(\sigma \sigma ^{})=()`$. This means, only two co-tunneling processes are needed to be calculated.

We consider first the case $`(\sigma \sigma ^{})=()`$. In this case, we cannot have two same-spin electrons at the output leads. Since if there exist two same-spin electrons at the output leads, then two same-spin electrons must co-exist within the quantum dot, thus violate Pauli’s exclusive principle. Therefore, only electrons of different spins can be obtained at the output leads. From Eq.(2), the time-ordering operator leads to twelve virtual paths by which the input electrons can co-tunnel through the dot into output leads. Six of the twelve paths that have ”direct” time ordering are shown in Fig.2. The remaining six virtual paths that have ”exchange” time ordering are obtained simply by exchanging the output leads $`R_1`$ and $`R_2`$. In general, the portion of the transition amplitude from the ”exchange paths” acquires a relative minus sign and can be easily obtained by simply replacing $`\mathrm{}_R`$ with $`\mathrm{}_R`$ in the amplitude from the ”direct paths”. After all, the transition amplitudes for the singlet $`|\text{ }s>`$ and triplet $`|\text{ }t>`$ final states are

$`|\text{ }s>,|\text{ }t>`$ $``$ $`{\displaystyle \frac{1}{\sqrt{2}}}\widehat{c}_{()}^+\widehat{c}_{()}^+(\widehat{a}_{R_1()}^+\widehat{a}_{R_2()}^+\widehat{a}_{R_1()}^+\widehat{a}_{R_2()}^+)|\text{ }0>`$
$`<t|\widehat{T}(\epsilon _i)|\phi _i>`$ $`=`$ $`0`$
$`<s|\widehat{T}(\epsilon _i)|\phi _i>`$ $`=`$ $`{\displaystyle \frac{2\sqrt{2}U(E_LU)V_L^2V_{R_1}V_{R_2}}{(2E_LU)((E_LU)^2\mathrm{}_L^2)((E_LU)^2\mathrm{}_R^2)}}.`$ (4)
The triplet transition amplitude destructively interfere, similar to the case of co-tunneling through an empty dot Oliver . The singlet transition amplitude is also destructive, but not complete when the on-site Coulomb interaction $`U0`$. However, as different to the case of co-tunneling an empty quantum dot, all virtual paths in Fig.2 are $`U`$-dependent thus are suppressed as $`U\mathrm{}`$.

The remaining cases to be considered are $`(\sigma \sigma ^{})=()`$ and $`()`$. In these cases, the output electrons at the two right leads always have the same spins as those of the input electrons. Take the case $`(\sigma \sigma ^{})=()`$ as an example, the final state of the dot system must be $`\widehat{c}_{()}^+\widehat{c}_{()}^+\widehat{a}_{R_1()}^+\widehat{a}_{R_2()}^+)|\text{ }0>`$. The time-ordering operator in Eq.(2) thus leads to four unique time orderings. We find that these four virtual paths destructively interfere and give vanishing amplitude, independent of the on-site Coulomb energy $`U`$.

Base on the above calculation, we now conclude that only net singlet transition amplitude can be obtained in the case of two electrons occupying the quantum dot. The left lead can be a Fermi metal which is filled of electrons such that the input electrons can be an arbitrary selection of two electrons of various types of spins. Any non-vanishing co-tunneling of two electrons from the left lead thus generates entangled spin-singlet electrons at the output leads.

## IV Quantum dot occupied by a single electron

In this section, we assume that the quantum dot is occupied by a single electron with definite spin $`\sigma `$. Without loss of generality, we assume the spin of the dot electron to be spin-down $`\sigma =()`$. Again, there are four possible combinations for the spins of the input electrons, $`(\sigma \sigma ^{})=()`$, $`()`$, $`()`$ and $`()`$. The first two combinations are actually the same under the transformation $`\mathrm{}_L\mathrm{}_L`$ except for an extra factor $`(1)`$ which is required due to the exchange of operators for input electrons. The last two cases are same-spin electrons co-tunneling through the dot. However, these two cases are intrinsically different from each other since one of them must have different spin as that of the dot electron.

We consider first the cases of same-spin co-tunneling. For the case of $`(\sigma \sigma ^{})=()`$, the initial state of the quantum dot system is $`|\phi _i()>\widehat{c}_{()}^+\widehat{a}_{L,k,()}^+\widehat{a}_{L,k^{},()}^+|\text{ }0>`$, i.e., both input electrons have different spins than that of the dot electron. The output electrons at the two right leads may form a spin-triplet, a spin-singlet, or a same-spin $`()`$ state which corresponds to a spin-up, a spin-up, or a spin-down dot electron confined within the dot, respectively. Therefore, the possible final states of the dot system are $`|,s>,|,t>\frac{1}{\sqrt{2}}\widehat{c}_{()}^+(\widehat{a}_{R_1()}^+\widehat{a}_{R_2()}^+\widehat{a}_{R_1()}^+\widehat{a}_{R_2()}^+)|\text{ }0>`$, and $`|,>\widehat{c}_{()}^+\widehat{a}_{R_1()}^+\widehat{a}_{R_2()}^+|\text{ }0>`$. For the case that a singlet or a triplet state is generated at the output leads, there are sixteen virtual paths by which the input electrons can virtually co-tunnel through the dot to the right leads. Among these virtual paths, eight out of the sixteen paths that correspond to ”direct” time ordering are shown in Fig.3. The remaining eight paths that have ”exchange” time ordering are due to the exchange of the output leads $`R_1`$ and $`R_2`$. On the other hand, there are four unique virtual co-tunneling paths that contribute to the transition amplitude of a same-spin final state $`|,>`$ at the output leads. Two of them can be viewed as having ”direct” time ordering, and the remaining two virtual paths correspond to ”exchange” time ordering. For the case of $`(\sigma \sigma ^{})=()`$, the initial state of the dot system is $`|\phi _i()>\widehat{c}_{()}^+\widehat{a}_{L,k,()}^+\widehat{a}_{L,k^{},()}^+|\text{ }0>`$, i.e., all input and dot electrons have the same spin. Therefore there is only one possible final state for the dot system, $`|,>\widehat{c}_{()}^+\widehat{a}_{R_1()}^+\widehat{a}_{R_2()}^+|\text{ }0>`$. Again, there are four paths that electrons can virtually co-tunnel through the quantum dot to the output leads. Two of the paths can be viewed as having ”direct” time orderings, and the other two paths have ”exchange” time orderings. However, all these four paths are not sensitive to the on-site Coulomb energy since no same-spin electrons can occupy the same energy level of the quantum dot. After summing all contributions from the virtual paths, we get the following transition amplitudes,

$`<,s|\widehat{T}(\epsilon _i)|\phi _i()>`$ $`=`$ $`{\displaystyle \frac{2\sqrt{2}\mathrm{}_LU^2V_L^2V_{R_1}V_{R_2}}{(E_L^2\mathrm{}_L^2)(\mathrm{}_L^2\mathrm{}_R^2)((E_LU)^2\mathrm{}_L^2)}}`$
$`<,t|\widehat{T}(\epsilon _i)|\phi _i()>`$ $`=`$ $`0`$
$`<,|\widehat{T}(\epsilon _i)|\phi _i()>`$ $`=`$ $`0`$
$`<,||\widehat{T}(\epsilon _i)|\phi _i()>`$ $`=`$ $`0.`$ (5)
As a result, only the spin-singlet final state can get nonzero amplitude after same-spin input electrons co-tunneling through the dot to two output leads. This implies that if only the spin-polarized electrons with spins opposite to the dot electron spin are prepared and then injected from the input lead to the dot, a spin-singlet final state is always generated at the two output leads. Recent developments on spin-injection technology spininjection  may help in realizing this spin-entangling mechanism. Again, turning off of the on-site Coulomb energy will lead to vanishing spin-singlet amplitude. Similar to the case in Ref.Oliver , the increase of $`U`$ will not lead to vanishing singlet amplitude. It simply suppresses the contributions from all the virtual co-tunneling paths but the paths $`(\text{I},\text{II})`$ in Fig.3.

Next we consider the case that $`(\sigma \sigma ^{})=()`$. In this case, the initial state of the quantum dot system is $`\widehat{c}_{()}^+\widehat{a}_{L,k,()}^+\widehat{a}_{L,k^{},()}^+|\text{ }0>`$. The output electrons at the two right leads may form a spin-triplet, a spin-singlet, or a same-spin $`()`$ state which corresponds to a spin-down, a spin-down, or a spin-up dot electron confined within the dot, respectively. Therefore, the possible final states of the dot system are $`|,s>,|,t>\frac{1}{\sqrt{2}}\widehat{c}_{()}^+(\widehat{a}_{R_1()}^+\widehat{a}_{R_2()}^+\widehat{a}_{R_1()}^+\widehat{a}_{R_2()}^+)|\text{ }0>`$, and $`|,>\widehat{c}_{()}^+\widehat{a}_{R_1()}^+\widehat{a}_{R_2()}^+|\text{ }0>`$. In this case, there are twelve virtual paths that contribute to the transition amplitudes for the spin-singlet or the spin-triplet final state. Six out of the twelve paths which correspond to ”direct” time ordering are shown in Fig.4. The remaining six paths then correspond to ”exchange” time ordering. On the other hand, there are eight virtual paths contributing to the transition amplitude for $`|,>`$ final state. After summing all virtual paths, we obtain the following transition amplitudes:

$`{\displaystyle \frac{<,s|\widehat{T}(\epsilon _i)|\phi _i>}{V_L^2V_{R_1}V_{R_2}}}`$ $`=`$ $`{\displaystyle \frac{\sqrt{2}U\{(E_LUE_L^2+\mathrm{}_R^2)(\mathrm{}_L^2\mathrm{}_R^2+\mathrm{}_LU)+U^2\mathrm{}_R^2\}}{(E_L^2\mathrm{}_R^2)(\mathrm{}_L^2\mathrm{}_R^2)((E_LU)^2\mathrm{}_R^2)(E_L+\mathrm{}_L)(E_L\mathrm{}_LU)}}`$
$`{\displaystyle \frac{<,t|\widehat{T}(\epsilon _i)|\phi _i>}{V_L^2V_{R_1}V_{R_2}}}`$ $`=`$ $`{\displaystyle \frac{\sqrt{2}\mathrm{}_RU^2}{(E_L^2\mathrm{}_R^2)(\mathrm{}_L^2\mathrm{}_R^2)((E_LU)^2\mathrm{}_R^2)}}`$
$`<,|\widehat{T}(\epsilon _i)|\phi _i>`$ $`=`$ $`<,t|\widehat{T}(\epsilon _i)|\phi _i>.`$ (6)
The above result shows that net amplitudes may exist for all the final states $`|,s>`$, $`|,t>`$ and $`|,>`$ if $`U0`$. All amplitudes vanish when $`U=0`$. However, there is a chance that the transition amplitude for $`|,s>`$ final state will vanish:

$$(E_LUE_L^2+\mathrm{}_R^2)(\mathrm{}_L^2\mathrm{}_R^2+\mathrm{}_LU)+U^2\mathrm{}_R^2=0.$$
(7)
For example, while $`E_L<0`$ and $`\mathrm{}_L<\mathrm{}_R`$ are presumed in this paper, the above condition leads to $`\mathrm{}_R^2|E_L|\mathrm{}_L`$ in the $`U\mathrm{}`$ limit. In this situation only the spin-triplet $`|,t>`$ and the same-spin state $`|,>`$ are allowed as the final states for the dot system.

Based on the above results, we find that the dot system may generate each of the four possible final states including $`|,s>`$, $`|,t>`$, $`|,s>`$ and $`|,>`$. When the on-site Coulomb energy is turned off, the transition amplitudes of all these final states also vanish. Otherwise, the last three final states always have non-zero transition amplitudes no matter what the model parameters are chosen. The transition amplitude for $`|,s>`$ may be tuned to zero by satisfying Eq.7. This implies that once the final dot electron is detected to have the same spin as that of the initial dot electron, we can fully infer that a pair of entangled electrons which form a spin-triplet state are generated at the two output leads.

## V Conclusion

In this paper, we discussed the possibility of using non-empty quantum dots as the spin entanglers. The dot system consists of a single quantum dot which has only a single energy level within the dot, one input lead which is filled of electrons, and two output leads which are empty. Two situations are discussed in this paper : the dot system occupied by one, or by two dot electrons within the quantum dot. The dot system is arranged such that any single-electron tunneling process is suppressed due to energy conservation. Only two input electrons can co-tunnel through the dot to the output leads.

When the dot is occupied by two dot electrons, we found that the dot system can be a good electron entangler which always filters the singlet-state portion of the two-electron input and generates a non-local spin-singlet state at the output leads. This result is similar to that in Ref.Oliver  which considers an empty quantum dot as the electron entangler. In both systems, the on-site Coulomb interaction $`U`$ acts as a nonlinear mediator which mediates electron entanglement. When $`U=0`$ all transition amplitudes vanish. When the on-site Coulomb energy is turned on, both systems generate only spin-singlet states at the output leads.

When the dot is occupied by a single dot electron with definite spin (assumed spin-down in the paper), we found that the dot system no longer filters any particular portion of the two-electron input when the injected electrons are unpolarized. In general, there are nonzero transition amplitudes for four different final states: $`|,s>`$, $`|,t>`$, $`|,s>`$, and $`|,>`$. Again, all these four amplitudes vanish when the Coulomb energy $`U`$ is turned off. However, when Eq.(7) is satisfied the amplitude for the final state $`|,s>`$ can be tuned to zero. If this is the case, only the triplet final state $`|,t>`$ will not flip the spin of its dot electron after co-tunneling. This means that when the dot electron is detected to remain in the same spin state, a pair of entangled electrons which form a spin-triplet must be generated at the output leads. On the other hand, the dot system will filter out spin-singlet final state at the two output leads if only polarized input electrons with spins opposite to the dot-electron spin are prepared and injected from the input lead.

###### Acknowledgements.

We thank Institute of Physics in Academia Sinica for helpful supports during my visit to the institute. This work was also supported in part by National Science Council of Taiwan NSC90-2112-M-033-011.


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# Chandra Observations of the Anomalous X-ray Pulsar 4U 0142+61

## 1 Introduction

4U 0142+61 was discovered in 1978 with Uhuru (Forman et al., 1978), but only in 1984 were 8.7-s pulsations detected in its persistent X-ray flux with EXOSAT (Israel, Mereghetti, & Stella, 1994). Pulse frequencies were sparsely measured until the last few years. The frequency values are consistent with a constant spin-down rate of $`\dot{\nu }=(3.0\pm 0.1)\times 10^{14}`$ Hz s-1, slightly larger than the $`\dot{\nu }=(2.598\pm 0.002)\times 10^{14}`$ Hz s-1 recently measured with RXTE phase connected data (Gavriil & Kaspi, 2001). Despite detailed searches (Israel, Mereghetti, & Stella, 1994; Wilson et al., 1999), no evidence for orbital Doppler shifts has been found in the pulse frequency measurements. Upper limits of $`a_\mathrm{X}\mathrm{sin}i0.26`$ lt-s for orbital periods in the range 70 s to 2.5 days (Wilson et al., 1999) place stringent limits on allowed orbital inclinations and companion masses for normal or helium main sequence companions.

ASCA observations in 1994 (White et al., 1996) and in 1998 (Paul, Kawasaki, Dotani, & Nagase, 2000), both determined the source energy spectrum as an absorbed power law (photon index $`3.7`$) with a blackbody ($`kT0.4`$ keV) component. The ASCA GIS data also revealed very stable (in time) pulse profiles and intensities. The pulse profiles, however, evolved with energy from double-peaked (0.5-4.0 keV), to single peaked (4.0-8.0 keV) (White et al., 1996). Later spectral observations with BeppoSAX in 1997-1998 (Israel et al., 1999) were consistent with the ASCA spectral results, however it did not show significant pulse phase dependence. Using RXTE observations, Gavriil & Kaspi (2001) reported pulse profile evolution with energy, evolving from double-peaked (2.0$``$4.0 keV) to single peaked (6.0$``$8.0 keV). Juett et al. (2002) used the High Energy Transmission Grating Spectrometer (HETG) on the CXO to observe the source in 2001. They find no evidence for emission or absorption lines in the spectrum which is well fitted by an absorbed powerlaw$`+`$blackbody with $`\mathrm{\Gamma }=3.3(4)`$ and $`kT=0.418(13)`$ keV. Their analysis used only phase averaged spectra and provided stringent constraints on spectral features.

Recent optical observations (Hulleman, van Kerkwijk, & Kulkarni, 2000) have revealed an object with peculiar optical colors inside the Einstein error circle (White et al., 1987). The optical observations imply an extinction of $`2.7A_V5.0`$ and a distance of $`d2.7`$ kpc. The object is too faint to be a large accretion disk. Further observations of the optical counterpart revealed pulsations with a 30% pulse fraction (Kern & Martin, 2001). The large pulse fraction also rules out X-ray reprocessing (in a disk) as the source of the optical pulsations. A deep radio search showed no evidence for a SNR, extended structure, or even a point source at the position of 4U 0142+61 (Gaensler et al., 2001).

We present here an analysis and discussion of our Chandra observation of the source. In §2 we describe the x-ray observations, and present spatial, timing and spectral results of 4U 0142+61. We also include spatially resolved spectroscopy of the extended emission around 4U 0142+61, presumably due to dust scattering. A precise x-ray position is derived and compared with the optical identification from Hulleman, van Kerkwijk, & Kulkarni (2000).

## 2 Observations and Results

We observed 4U 0142+61 on 21 May 2000 with the Chandra Advanced CCD Imaging Spectrometer (ACIS). Data were collected sequentially in two different observing modes: timed exposure (TE) mode and continuous clocking (CC) mode. Data obtained in TE mode allow for two-dimensional imaging but not for accurate time averaged or pulse-phased spectroscopy due to pulse pile up and the low (3.24 s) time resolution of this data type. In CC mode the amount of pile up is negligible and one can exploit the 2.85 ms time resolution though the image is one-dimensional. The source was positioned on the nominal target position of ACIS-S3, a back illuminated CCD on the spectroscopic array (ACIS-S) with good charge transfer efficiency and spectral resolution.

Standard processing of the data was performed by the Chandra X-ray Center to Level 1 (CXC processing software version R4CU5UPD13.3). The Chandra calabration database (CALDB2.9) was utilized and the data were further processed using the CIAO (v2.2.1) tool acis\_process\_events. The data were filtered to exclude events with ASCA grades 1, 5, and 7, hot pixels, bad columns, and events on CCD node boundaries. The S3 light curve was inspected in a region offset from the AXP to identify times of high background rate. We binned the data in 200 s intervals and found no times when the background exceeded a $`3\sigma `$ threshold about the mean, and so all the data were deemed useful. The resulting observing times are 7744 s and 5945 s for TE and CC mode data, respectively. Uncertainties are reported at the $`68\%`$ confidence level.

### 2.1 Timing Results

High resolution timing with ACIS is only possible using CC-mode data. The CC mode event times denote when the event was read out of the frame store, not when it was detected. We corrected for this effect by assuming that all photons were originally detected at the nominal target position. We removed the variable time delay due to spacecraft dither and telescope flexure. The event arrival times were then corrected to the solar system barycenter using the JPL planetary ephemeris DE-200.

The data were divided into ten intervals, each of $`600`$ s, and individual pulse profiles were created using a coarse ephemeris derived from an epoch fold search. These ten profiles were compared to the pulse profile derived using all the data and the relative phases were fit with a linear function. The resulting pulse period of $`8.68866\pm 0.00030`$ s is referred to epoch MJD 551685.78. This period is consistent with the more precise spin history of the source determined with long term RXTE monitoring (Gavriil & Kaspi, 2001).

Hereafter we use the entire dataset for our timing analysis. The pulse profile (0.5$``$7.0 keV) is shown in Figure 1a; the peak-to-peak pulse fraction ($`PTP\frac{F_{\mathrm{max}}F_{\mathrm{min}}}{F_{\mathrm{max}}+F_{\mathrm{min}}}`$) is $`6.7\pm 0.9\%`$. Here, $`F_{\mathrm{max}}`$ and $`F_{\mathrm{min}}`$ are the maximum and minimum count rates. We present in Figure 2 the variation in both the $`rms`$ and peak-to-peak pulse fraction of the profile with energy. We find no significant variation of these values in three energy channels ($`0.11.3`$, $`1.33.0`$, and $`3.08.0`$ keV). However, we see evidence for evolution in the profile shape with energy (see §2.4 for quantitative details) with the first pulse being the softest.

### 2.2 AXP Position

We use only data collected in TE mode to derive the AXP position. For 4U 0142+61, which is rather bright ($`21`$ ACIS counts/s between $`0.57.0`$ keV), the data suffer from pile-up of photons in the image core, as a result of which the source image looks ring-shaped with a hole in the center. We modeled the data using a Gaussian multiplied by a hyperbolic tangent in radius, scaled to approach zero at $`r=0.0`$ (Hulleman et al., 2001). The resulting best-fit centroids correspond, using the Chandra aspect solution, to a J2000 position on the sky of $`\alpha =01^\mathrm{h}46^\mathrm{m}22\stackrel{\mathrm{s}}{\mathrm{.}}42`$, $`\delta =+61\mathrm{°}45\mathrm{}02\stackrel{}{\mathrm{.}}8`$. The uncertainty is limited by systematic effects, to a circle with $`0.7\mathrm{}`$ radius (Aldcroft et al., 2000). This position is consistent with the location of the optical counterpart found by Hulleman, van Kerkwijk, & Kulkarni (2000), $`\alpha =01^\mathrm{h}46^\mathrm{m}22\stackrel{\mathrm{s}}{\mathrm{.}}41`$, $`\delta =+61\mathrm{°}45\mathrm{}03\stackrel{}{\mathrm{.}}2`$. Unfortunately, only one other (faint) X-ray source is visible in the TE observation. We were, therefore, unable to reduce the 4U 0142+61 positional error by using astrometry to obtain a boresight correction.

### 2.3 Extended Emission Search

While searching for extended emission (within a few arcseconds) one must account for numerous contributions to the observed flux. These contributions include not only the bright source itself and the instrumental background, but diffuse emission from the galactic plane, a dust scattering halo, and the potential contribution of an X-ray nebula.

To avoid issues related to the effects of pile up in the TE mode data, we first utilized the one dimensional image from the CC mode. We generated a time-integrated image ($`0.57.0`$ keV) minus any point sources other than 4U 0142+61. We then subtracted an average count rate intended to remove instrumental and diffuse cosmic X-ray background (Markevitch & Vikhlinin, 2001, and references therein).

Next, we constructed what will be referred to as the “pulsed” image. We took the observed pulse profile, normalized it to a mean of zero and convolved it with the event list of S3. Each count recorded on S3 was assigned a phase. Events with a phase near pulse maximum, regardless of their position on the chip, received a positive weight and likewise, those near pulse minimum, a negative weight. In doing so, we remove all emission components in our image that do not vary in phase (i.e., everything except the central pulsar). Note that the time delay for photons scattered by the interstellar dust is on average minutes, much longer than the pulsar period, and therefore will not contaminate the pulsed image.

To improve statistics, we then folded the 1-D time-integrated (CCt) and pulsed (CCp) images about the common centroid and accumulated “quasi-radial” profiles. These profiles are shown in Figure 3. We compare the pulsed radial profile with the MARX (Wise et al., 1997, v3.01) derived point spread function (PSF) and calculate $`\chi ^2/\nu =15.2/8`$. We conclude that the pulsed radial profile is consistent with the MARX PSF.

Next, we collapsed the TE mode observation to mimic the 1-D CC image (Figure 3, TE). We find that the TE profile completely overlaps the CCt profile beyond $`4\mathrm{}`$, marking the radius beyond which the effects of pile-up are negligible. We conclude that the majority of the 4U 0142+61 X-ray flux is contained within a radius of $`4\mathrm{}`$.

In both profiles we find excess emission beyond $`4\mathrm{}`$ which is likely due to a dust-scattering halo and potentially an X-ray plerion. Azimuthally averaged radial profiles generated in different energy bands and spectra extracted from S3 in 3 concentric annuli centered on the pulsar position supports the dust scattering halo hypothesis. Detailed modelling of the spatial and spectral distribution of the dust scattered emission from a sample of X-ray bright sources, including 4U 0142+61, is underway and will be presented elsewhere.

### 2.4 Spectral Analysis

We use CC mode data to obtain an X-ray spectrum as these are not impacted by pile up. As no response calibration is currently available for Chandra CC mode data, here we assume that the CC and TE spectral responses are identical. To test this assumption, we compared spectra extracted from both CC and TE mode data. The extraction regions were selected from identical parts of the sky, more than $`5\mathrm{}`$ from 4U 0142+61, and close enough to the AXP to contain flux from the dust scattering halo. Background spectra were extracted from a region on S3 offset from this source region. All spectra and response files for our analysis were generated using the CIAO (v2.2.1) tools dmextract, mkrmf, and mkarf, and CALDB(v2.9). The extraction was performed in pulse invariant (PI) space (i.e., after the instrument gains were applied). We fit both CC and TE mode spectra with a TE mode response and an absorbed power law model; we found acceptable fits and reasonable agreement in the derived model parameters (CC: $`N_\mathrm{H}=1.1\pm 0.1`$, $`\mathrm{\Gamma }=3.2\pm 0.2`$, $`\chi ^2/\nu =82.3/80`$, and TE: $`N_\mathrm{H}=1.1\pm 0.1`$, $`\mathrm{\Gamma }=3.1\pm 0.2`$, $`\chi ^2/\nu =84.8/103`$). As a seperate check, we subtract the CC mode spectra from the TE mode data and fit the difference to a constant. This fit resulted in a $`\chi ^2/\nu =109.4/106`$ and was consistent with zero. Based on these tests, we find it valid to adopt the TE mode response in our spectral analysis of the CC mode data.

We define the AXP source region by selecting an interval $`\pm 8`$ pixels ($`\pm 4\mathrm{}`$) (see also §2.3) around the peak flux along the collapsed CC mode axis. The background was determined using two adjacent segments 16 pixels wide for a total area 2 times the source area; the background flux contributes $`1.7\%`$ of the total (0.5-7.0 keV) flux in the source region.

The phase averaged spectrum of the source is shown in Figure 4. We have fit several models to the spectrum and we find that the best fit model is an absorbed power law + blackbody function, which gives $`\mathrm{\Gamma }=3.40\pm 0.06`$, $`kT_{\mathrm{BB}}=0.470\pm 0.008`$, with a hydrogen column density, $`N_\mathrm{H}=0.93\pm 0.02`$. These parameter values are consistent with the values derived from simultaneous fits to phase resolved spectra (this is discussed in more detail later in this section). All spectral fits were limited to the $`0.57.0`$ keV band with XSPECv11.01 (Arnaud, 1996), and use the photo-electric absorption coefficients of Morrison & McCammon (1983), and abundances of Anders & Ebihara (1982).

Our results for $`N_\mathrm{H}`$ and $`\mathrm{\Gamma }`$ are consistent with the phase averaged results of Juett et al. (2002) derived from Chandra HETG data. However, the blackbody temperature derived here differs slightly ($`3.7\sigma `$) and is higher than the one derived from the HETG data. We do not view this difference as compelling since there are systematic effects that have been treated differently in the two analyses. The blackbody temperature derived here is also higher than the one derived using ASCA data (Paul, Kawasaki, Dotani, & Nagase, 2000); the difference is likely due to contamination from the scattering halo within the large (3 HPD) point spread function of the ASCA telescopes.

We search for evolution of the spectrum with pulse phase by systematically looking for significant variations in fitted spectral parameters as a function of pulse phase. Using the derived pulse period (§2.1) we construct a source spectrum for each of ten pulse phase bins. Each of the 10 resulting spectra were grouped into bins that contained at least 25 events.

We constrain the $`N_\mathrm{H}`$ to be identical at each phase (hereafter defined as “linked”), since we do not expect large variations in the absorption over the small angular size of the source or any significant intrinsic absorption.

To confirm this assumption we perform and compare similar joint fits with (a) $`N_\mathrm{H}`$ free to aquire a best fit value in all phase bins and (b) $`N_\mathrm{H}`$ linked at each phase. All other model parameters are free to obtain their best fit values in each phase bin. We then fit the data from each of the ten pulse phase bins with an absorbed PL+BB model. The former method provides similar values of $`N_\mathrm{H}`$ for all bins and consistent with the linked value of $`N_\mathrm{H}=0.91\pm 0.02`$ derived with the latter method. Furthermore, the former fit results in a $`\mathrm{\Delta }\chi ^2=6.1`$ for 9 additional parameters; an $`F`$statistic probability of $`78\%`$ is calculated, indicating that allowing $`N_\mathrm{H}`$ to be free does not statistically improve the fit.

Keeping $`N_\mathrm{H}`$ linked thereafter, we initially we fit the data with the power law normalization ($`PL_{Norm}`$), index ($`\mathrm{\Gamma }`$), blackbody normalization ($`BB_{Norm}`$), and $`kT_{\mathrm{BB}}`$ free (Table 1, model 5); we found a $`\chi ^2/\nu =1950.94/1779`$. The fit is significantly improved ($`\chi ^2/\nu =1491.469/1429`$) by ignoring the $`1.642.14`$ keV band, which contains the iridium-edge structure in the telescope response (2.04 keV) and the Si K fluorescence line (1.74 keV) and Si absorption edge (1.84 keV). (Current gain calibration is known to cause spurious features in high S/N spectra in this energy range111http://asc.harvard.edu/udocs/). One approach to dealing with this situation is to eliminate data from the analysis. However, to avoid eliminating data, we have opted for an alternative method of analysis. We included all events with energy between 0.5-7.0 keV and accounted for systematic errors by using the calculated reduced $`\chi ^2`$ ($`\chi _\nu ^2`$ to determine our 1-$`\sigma `$ error bound. If $`\chi _\nu ^21`$ then the range of parameter space that encompasses a $`\mathrm{\Delta }\chi ^2=\pm 1`$ is adopted as the 1-$`\sigma `$ uncertainty; if $`\chi _\nu ^2>1`$ then the range of parameter space that encompasses a $`\mathrm{\Delta }\chi ^2=\pm \chi _\nu ^2`$ is adopted as the 1-$`\sigma `$ uncertainty.

The above is the least restrictive constraint to the data and shows evidence for evolution with phase in $`kT_{\mathrm{BB}}`$, but not in $`\mathrm{\Gamma }`$. To investigate the evolution of spectral parameters, we perform a series of more constraining fits to the data.

We begin with an extremely restrictive fit where $`kT_{\mathrm{BB}}`$ and $`\mathrm{\Gamma }`$ are linked and the ratio of their normalizations is constant. The results of this fit are shown in Table 1 as model 1.

We next assume (Table 1, model 2) that the spectral shape is unchanged, but the contribution of each component varies. Consequently, we fit all phase bins with $`\mathrm{\Gamma }`$ and $`kT_{\mathrm{BB}}`$ linked, and allow the normalizations to vary. This fit results in a lower $`\chi ^2`$ as compared to model 1, ($`\mathrm{\Delta }\chi ^2=16`$, $`\mathrm{\Delta }\nu =10`$) which only improves the fit at the $`84\%`$ confidence level. Hence, for the remaining fits we constrain the ratio of the normalizations to be linked.

Next, we keep $`\mathrm{\Gamma }`$ linked and allow $`kT_{\mathrm{BB}}`$ and the normalizations to vary (Table 1, model 3). The decrease in $`\chi ^2`$ here is significant ($`\mathrm{\Delta }\chi ^2=34.2`$, $`\mathrm{\Delta }\nu =9`$) indicating that allowing $`kT_{\mathrm{BB}}`$ to vary statistically improves the fit. The evolution of blackbody temperature is shown as a function of pulse phase in Figure 1b. The spread in $`kT_{\mathrm{BB}}`$ values is $`0.032`$ keV.

The fits were repeated with $`kT_{\mathrm{BB}}`$ linked and with varying $`\mathrm{\Gamma }`$ and the normalizations (Table 1, model 4). The fit results in a $`\mathrm{\Delta }\chi ^2=35.1`$ ($`\mathrm{\Delta }\nu =9`$) which indicate that allowing $`\mathrm{\Gamma }`$ to vary, also statistically improves the fit. The evolution of the power law index is shown as a function of pulse phase in Figure 1c. The range of $`\mathrm{\Gamma }`$ variations here is 0.24. Models 3 and 4 indicate that there is evidence for evolution in phase in either $`\mathrm{\Gamma }`$, or $`kT_{\mathrm{BB}}`$ or some combination thereof, as indicated by Table 1, model 5. The average 2$``$10 keV unabsorbed flux and X-ray luminosity, calculated using model 5, are $`8.3\times 10^{11}`$ ergs s-1 cm-2 and $`0.99d_{kpc}^2\times 10^{34}`$ ergs s-1, respectively. The PL component contributes $`61\%`$ to the 2$``$10 keV unabsorbed flux.

Finally, we have searched for spectral lines, but find no significant candidates. Features that appear below $`1`$ keV and in the Ir edge, are potentially due to uncertainty in the spectral response. To set upper limits, we examined two small deviations at 1.0 and 4.9 keV. The addition of a line, modeled by a Gaussian with an intrinsic width of 40 eV at 4.9 keV to the PL+BB model (Table 1, model 5), results in a $`\mathrm{\Delta }\chi ^2=6.4`$ for 3 additional parameters; an $`F`$statistic probability of $`95\%`$ is calculated, the $`90\%`$ confidence upper limit on the line flux is $`4.3\times 10^{13}`$ ergs cm-2 s-1. Similarly, including a “line” at 1.0 keV results in a $`\mathrm{\Delta }\chi ^2=4.4`$ and and $`F`$statistic probability of $`86\%`$. Our results are consistent with the results of Juett et al. (2002) derived from Chandra HETG data.

## 3 Discussion

We have observed the anomalous X-ray pulsar, 4U 0142+61 with Chandra and performed detailed phase resolved spectroscopy of the source. We find that there is significant spectral evolution during the overall pulse. The phase averaged spectrum can be best fit with a two component model (PL+BB), consistent with earlier results (Juett et al. (2002); White et al. (1996); Israel et al. (1999); Paul, Kawasaki, Dotani, & Nagase (2000)). We confirm the source location of Juett et al. (2002), which also coincides with the optical counterpart of Hulleman, van Kerkwijk, & Kulkarni (2000). We measure a pulse period consistent with the measurements of Gavriil & Kaspi (2001) and confirm limits to the amplitude of possible binary motion in a subset of period ranges previously investigated by (Wilson et al., 1999).

The superb Chandra spatial resolution allows us to determine that there is emission extending up to $`100\mathrm{}`$ from the pulsar, likely due to dust scattering. We are unable to determine evidence for excess emission within a few arcseconds of the source (i.e., evidence for a plerion), due to contamination from the X-ray bright AXP and the associated dust scattering halo.

We thank H. Marshall for allowing us to compare our results with their observations prior to their publication, and for many insightful comments. This work was supported by grants MX-0101 and GO0-1018X (C.K.), NAG5-9350 (P.W.), GO0-1018X (S.P.).