text:
# Calculation of pure dephasing for excitons in quantum dots

## I Introduction

Semiconductor Quantum Dots (QDs) are of major interest for technological applications as well as being a very interesting arena for basic physics. It has been predicted  that through the use of QDs one could realize highly efficient lasers due to the QDs discrete density of states. Combining the QD technology and fabrication methods with ultra-fast laser technology seems to be one of the most promising candidates for a realization of a quantum information processing device (QIP). Ultra-fast laser technology allows one to produce and manipulate electron-hole quantum states on a sub-picosecond time scale, being the basis for potential implementations of quantum information/computation (QIC) , based on the excitonic degrees of freedom in QD’s. One of the most crucial requirements from a possible realization of a QIC is the ability to perform coherent quantum manipulations. Thus a detailed computation and understanding of dephasing in QDs is badly needed. More-over it is highly important to obtain typical dephasing times which can serve as limiting factors when considering coherent excitation of excitons via laser pulses, i.e. the dephasing time is the quantity which defines the time scale on which coherent interaction of light and a quantum system can take place.

At low carrier densities in higher dimensional semiconductors structures such as bulk and quantum well the dephasing time is defined through the scattering by LO phonons. Regarding QDs there is much controversy in the literature over phonon mediated relaxation process. The term “phonon bottle neck”  has been coined for the argument explaining why due to the discrete nature of the QD energy spectrum LO phonon can not lead to carrier relaxation if the LO phonon energy does not coincide with the energy level splitting. In the literature there is still much debate regarding the relevance of this argumentation . In a series of papers by Verzelen and co-authors  it is claimed that electrons and LO phonons are in the strong coupling regime leading to polaronic effects. When considering polaronic states the arguments leading to “phonon bottle neck” effect are completely irrelevant, since LO phonons mix electronic intra-bands in the QD, in their model relaxation is due to the finite life time of optical phonons. In this paper this controversial topic, i.e., the energy relaxation from excited exciton states to the excitonic ground state, shall not be discussed, rather we are interested in the pure dephasing of the exciton ground state at temperature equal to zero. The low temperature assumption will also allow us to ignore the polaronic effects discussed above and we safely assume the electron and hole are in the QD ground state rather than some polaronic superposition of intra-band states. Pure dephasing  is the dephasing caused by virtual transitions and is related to the decay of the off-diagonal terms in the exciton density matrix which does not lead to a change in the occupation, i.e. the diagonal terms. Takagahara  treated pure dephasing due to acoustical phonons in a perturbative method including also excited exciton states. A recent very comprehensive study of the problem of pure dephasing in small QDs was performed by Krummheuer and co-authors  which treated the problem exactly for the excitonic ground state and have also considered the dephasing due to optical phonons. Whereas their treatment was numerical and focused on obtaining the absorption line shape in our work we use the same approach but using more realistic wave functions, enables us to obtain some analytical results and simple expressions for the typical dephasing time, and remnant coherence.

In Sec. II we will describe our model. In Sec. III we calculate typical dephasing times due to coupling to optical phonons and the remaining coherence in the Zero Phonon Line (ZPL), discussing two case: strong electric field and no exterior field. It shall be shown that whereas the electric field does not strongly effect the typical decoherence time, it effects the amount of remnant coherence. The decoherence effects of acoustic phonons will be reviewed in Sec. IV where it will be shown that the typical decohering time due to acoustical phonon is much shorter than that for optical phonons, and that for low temperatures acoustic phonons more efficient in decohering excitons. For a weak external electric field the deformation potential mechanism will be shown to be more efficient in dephasing than the piezoelectric but for a strong external electric field they will be shown to be comparable. A short summary will be given in Sec. V and the relevance of this work to the implementation of QIP will be described.

## II The model

We consider a GaAs-based structure where the confining potential for the QD’s is modeled by a 2D harmonic potential, defined by the frequencies $`\omega _{e,h}`$ for the electron and hole in the $`(x,y)`$-plane and square-like along $`z`$-the growth direction. This simple model for the confining potential seems to capture much of the important physics of InxGa1-x QDs as well as proving to be reliable in analyzing experimental data. It should be noted that the model we use is more realistic than the one used by Krummheuer and co-authors  which considered an infinite well confining potential in the growth direction. The QDs we consider are self-assembled InAsGaAs QDs (as in the model of QIC considered in Ref. ) thus typical parameters, e.g., electron hole effective masses, phonon sound velocity, will be taken as GaAs bulk values. We will also consider the same model with an electric field, $`F`$, in the $`x`$-direction. Such an electric field can be external or due to a constant strain field such as the one appearing in GaN QDs . The Hamiltonian containing the electric field term is given by:

$$H^{e,h}(𝐫)=\frac{\mathrm{}^2_𝐫^2}{2m_{e,h}}+V_0^{e,h}\theta (|z|\frac{L}{2})+\frac{m_{e,h}\omega _{e,h}^2}{2}(x^2+y^2)eFx,$$
(1)
where the $`/+`$ signs refer to the electron and hole respectively, subscripts and superscripts $`e,h`$ will be used hereafter to denote electron/hole related quantities, $`m_{e,h}`$ is the effective mass of the electron (hole), $`V_0`$ is the square potentials height, $`L`$ is it’s width, $`\theta `$ is the step function and $`e`$ is the electric charge. Taking the electric field in the $`x`$-direction just causes a relative shift by $`x_0=eF(\frac{1}{m_{e,h}\omega _{e}^{}{}_{}{}^{2}}+\frac{1}{m_{e,h}\omega _{h}^{}{}_{}{}^{2}})`$ of the confining harmonic potential (as well as a constant energy shift).

We consider small QDs, i.e. the strong confinement regime, which leads to well separated sub-levels within the QD. This allows us to safely treat only the electron-hole pair ground state level and to neglect Coulomb interaction between the electron and hole, which is small in $`\frac{L}{R_B}`$, where $`R_B`$ is the bulk exciton Bohr radius.

In the strong confinement regime the Hamiltonian for the exciton coupled to phonons can be written as

$$H=ϵ_{ex}c^{}c+\underset{n𝐪}{}\mathrm{}\omega _{n𝐪}(b_{n𝐪}^{}b_{n𝐪}+\frac{1}{2})+\underset{n𝐪}{}c^{}c(M_{n𝐪}b_{n𝐪}+H.c.),$$
(2)
where $`ϵ_{ex}`$ is the exciton energy which is a sum of the electron and hole ground state energies, $`c^{}`$ ($`c`$) ,are exciton, creation (annihilation) operators respectively and $`b_{n𝐪}^{}`$($`b_{n𝐪}`$) are creation (annihilation) operators for phonons in branch $`n`$ and wave number $`q`$ with corresponding energy of $`\mathrm{}\omega _{n𝐪}`$. $`M_{n𝐪}`$ the exciton phonon matrix element is given by

$$M_{n𝐪}=M_{n𝐪}^cd^3re^{ı\mathrm{𝐪𝐫}}|\varphi ^e(𝐫)|^2M_{n𝐪}^vd^3re^{ı\mathrm{𝐪𝐫}}|\varphi ^h(𝐫)|^2.$$
(3)
Here $`\varphi ^{e,h}`$ denotes the electron and hole envelope functions respectively and $`M_{n𝐪}^c`$ ($`M_{n𝐪}^v`$) is the conduction (valance) electron (hole)-phonon matrix element in the bulk. In order to simplify notations we will hereafter suppress the phonon branch index $`n`$.

### A Optical susceptibility

The Hamiltonian (2) (“independent boson model”) can be diagonalized exactly . Being interested in the low temperature regime we will consider the zero temperature limit, under this assumption the imaginary part of the optical susceptibility is given by

$$Im\chi (\omega )=\frac{C}{2\pi V\mathrm{}}_{\mathrm{}}^{\mathrm{}}𝑑t\mathrm{exp}\left[\frac{ıt}{\mathrm{}}\left(\omega ϵ_{ex}\right)\underset{𝐪}{}\frac{|M_𝐪|^2}{\mathrm{}^2\omega _𝐪^2}\left[1e^{ı\omega _𝐪t}\right]+ı\underset{𝐪}{}\frac{|M_𝐪|^2}{\mathrm{}^2\omega _𝐪}t\right]$$
(4)
where $`V`$ is the normalization volume and $`C=\frac{2\pi e^2\mathrm{}^2|p_{cv}|^2}{m_0^2\omega ^2}`$ is considered as a constant , i.e. neglecting variations in the photon energy $`\omega `$ compared to $`ϵ_{ex}`$. In estimating the prefactor, $`C`$, the difference between the electron and hole effective masses was also neglected. Denoting the bulk optical matrix element by $`p_{cv}`$, the free electron mass by $`m_0`$.

The relationship between the imaginary part of the susceptibility and the dephasing which is defined through the polarization relaxation time is evident when one considers the linear response regime. In the linear response regime the polarization is proportional to the applied electric field, $`E`$ in following way, $`P(\omega )=\chi (\omega )E(\omega )`$. If one considers the electric field to be switched on as a $`\delta `$ shaped pulse the imaginary part of the polarization is proportional to the dissipation. The remaining coherence which we refer to, manifests itself through the decay of the polarization to a finite non-zero value. It should be mentioned that in restricting ourselves to the linear response regime we consider weak laser pulses, i.e. small Rabi frequencies. Typically one can expect that quantum information processing will be implemented in the strong field regime, but all one has to do in that case is to rewrite the current discussion in terms of laser dressed states .

In order to estimate the dephasing time one has to calculate the exciton-phonon matrix elements. In order to calculate these matrix elements, $`M_{n𝐪}`$, we use the following simplifying assumption: we approximate the electron’s and hole’s wave function in the $`z`$ (growth) direction by a Gaussian wave function (see Ref. ). In this approximation the form factors are given by

$$_𝐪^i=d^3re^{ı\mathrm{𝐪𝐫}}|\varphi ^i(𝐫)|^2=\mathrm{exp}\left[\frac{1}{2}(q^2\sigma ^{(i)}+q_z^2\sigma _z^{2(i)})\right],$$
(5)
where $`q=\sqrt{q_x^2+q_y^2}`$ and $`\sigma ^{(i)}`$,$`\sigma _z^{(i)}`$ give the spatial scale of the wave function in the plane and the growth direction respectively using the superscript $`i=e,h`$ to denote the electron and hole wave functions respectively. The spatial scale for the wave function in the in-plane direction is given by the width of the Gaussian (the confining dot potential is parabolic) wave function, $`\sigma ^{(i)}=\sqrt{\frac{\mathrm{}}{m^i\omega ^i}}`$. In the growth direction we approximate the spatial scale of the wave function by $`\sigma _z^{(i)}=\sqrt{z^2}`$, the expectation value calculated by taking the ground state wave function of an infinite potential well with width $`L`$. We simplify the calculations further by considering an isotropic electron(hole)-phonon coupling for all coupling mechanisms, i.e. Frölich coupling to optical phonons and piezoelectric and deformation potential coupling to acoustic phonons.

## III Optical phonons

Typically the polar coupling of the exciton to optical phonons tends to be neglected  since for infinite confining barriers the matrix element (3) is zero (if one assumes the same effective mass for the electron and hole) due the cancellation of the electron and hole “polaron clouds”. In considering finite confining potentials for electrons and holes, i.e. using different wave functions for electrons and holes due to their different effective masses and confining potentials, one can obtain enhanced exciton polar phonon interaction.

The exponential term in Eq. (4) which is responsible for the dephasing is $`\mathrm{\Phi }(t)_𝐪\frac{|M_𝐪|^2}{\mathrm{}^2\omega _𝐪^2}\left[1e^{ı\omega _𝐪t}\right]`$ and the last term in that equation: $`ı_𝐪\frac{|M_𝐪|^2}{\mathrm{}^2\omega _𝐪}t`$, is just the polaronic shift which in the case of optical phonons is just a constant renormalization of the exciton’s energy due to the interaction with phonons. Using the standard Frölich coupling for electron(hole)-LO-phonon interaction $`M_𝐪^{op}=\frac{A}{V^{\frac{1}{2}}q}`$ (the superscript $`op`$ denotes the optical-phonon branch), where $`A^2=\frac{\mathrm{}\omega _qe^2}{2ϵ_0}\left(\frac{1}{\kappa _{\mathrm{}}}\frac{1}{\kappa _0}\right)`$, $`q=|𝐪|`$, $`\kappa _{\mathrm{}}`$ and $`\kappa _0`$ are high frequency and static dielectric constants $`ϵ_0`$ is the vacuum susceptibility. Replacing the summation over $`𝐪`$ by integration $`\frac{1}{V}_𝐪(\mathrm{})=\frac{d^3q}{(2\pi )^3}(\mathrm{})`$ the expression for $`\mathrm{\Phi }^{op}(t)`$ is

$$\mathrm{\Phi }^{op}(t)=\frac{B}{(2\pi )^3\mathrm{}}_{\mathrm{}}^{\mathrm{}}𝑑q_z_0^{\mathrm{}}𝑑qK(q)\frac{1e^{ı\omega _qt}}{\omega _q},$$
(6)
where $`B=\frac{e^2}{2ϵ_0}\left(\frac{1}{\kappa _{\mathrm{}}}\frac{1}{\kappa _0}\right)`$
and $`K(q)=\frac{2\pi q}{q^2+q_z^2}\left(e^{(q^2\sigma _{}^{e}{}_{}{}^{2}+q_z^2\sigma _{z}^{e}{}_{}{}^{2})}+e^{(q^2\sigma _{}^{h}{}_{}{}^{2}+q_z^2\sigma _{z}^{h}{}_{}{}^{2})}2J_0(qx_0)e^{[\frac{q^2}{2}(\sigma _{}^{e}{}_{}{}^{2}+\sigma _{}^{h}{}_{}{}^{2})+\frac{q_z^2}{2}(\sigma _{z}^{e}{}_{}{}^{2}+\sigma _{z}^{h}{}_{}{}^{2})]}\right)`$,
and $`J_0`$ is the zeroth order Bessel function. The three terms in $`K(q)`$ corresponding to the electron, hole and the overlap of the electron and hole, contributions. The stronger the field the less contribution we get from the overlap term, in the opposite limit: no field, the over lap term exactly cancels the electron and hole contributions, if one assumes the same wave function for the electron and the hole.

Without introducing dispersion for the optical phonons, i.e. for Einstein phonons with frequency $`\omega _0`$, we get $`\mathrm{\Phi }(t)=S\left(1e^{ı\omega _0t}\right)`$ where $`S=\frac{B}{(2\pi )^3\mathrm{}}_{\mathrm{}}^{\mathrm{}}𝑑q_z_0^{\mathrm{}}𝑑q\frac{K(q)}{\omega _0}`$. This leads to phonon side-bands or satellites, the spectral function is composed of a sum of delta functions evenly spaced with a separation of $`\omega _0`$ with a decreasing amplitude .

Introducing optical phonon dispersion relations (for details see Appendix A) one can expand $`\omega _q`$ around $`\omega _0^{op}=\sqrt{2c_1^{op}}`$ (which is the value of $`\omega _q`$ for $`q=0`$) getting the following expression for $`\mathrm{\Phi }(t)`$

$$\mathrm{\Phi }^{op}(t)=\frac{B}{(2\pi )^3\mathrm{}}_{\mathrm{}}^{\mathrm{}}𝑑q_z_0^{\mathrm{}}\frac{K(q)}{\omega _0^{op}}\left[1\mathrm{exp}\left(ı\omega _0^{op}t+ıfq^2t\right)\right],$$
(7)
where $`f\frac{c_2^{op}}{c_1^{op}\omega _0^{op}}\left(\frac{\pi }{4k_{max}}\right)^2`$ which is proportional to the second derivative of $`\omega (q=0)`$ and acts as a measure of the deviation of the optical phonon band from flatness. Parameters: $`c_1^{op},c_2^{op},k_{max}`$ are defined in Appendix B 1.

Integrating Eq. (7) we obtain (for details see Appendix B 1) for the case of no electric field, i.e. $`x_0=0`$

$`\mathrm{\Phi }^{op}(t)`$ $`=`$ $`{\displaystyle \underset{j=e,h}{}}P_j\left[\mathrm{ln}\left({\displaystyle \frac{p_j+v_j}{p_jv_j}}\right)\mathrm{ln}\left({\displaystyle \frac{\sqrt{p_j^2\frac{ıft}{\sigma _{}^{j}{}_{}{}^{2}}}+v_j}{\sqrt{p_j^2\frac{ıft}{\sigma _{}^{j}{}_{}{}^{2}}}v_j}}\right)e^{ı\omega _0^{0p}t}\right]`$ (8)
$``$ $`\overline{P}\left[\mathrm{ln}\left({\displaystyle \frac{\overline{p}+\overline{v}}{\overline{p}\overline{v}}}\right)\mathrm{ln}\left({\displaystyle \frac{\sqrt{\overline{p}^2\frac{ıft}{\overline{\sigma }^2}}+\overline{v}}{\sqrt{\overline{p}^2\frac{ıft}{\overline{\sigma }^2}}\overline{v}}}\right)e^{ı\omega _0^{0p}t}\right],`$ (9)
where $`P_j=\frac{B}{8\pi ^2\mathrm{}}\frac{1}{\omega _0^{op}}\frac{\sqrt{\pi }}{\sigma _jv_j}`$, $`\overline{P}=\frac{B}{4\pi ^2\mathrm{}}\frac{1}{\omega _0^{op}}\frac{\sqrt{\pi }}{\overline{\sigma }\overline{v}}`$, a measure of the spatial extent of the wave functions is given by $`\overline{\sigma }^2\sigma _{}^{e}{}_{}{}^{2}+\sigma _{}^{h}{}_{}{}^{2}`$, $`\overline{\sigma }_z^2\sigma _{z}^{e}{}_{}{}^{2}+\sigma _{z}^{h}{}_{}{}^{2}`$ and the anisotropy of the wave functions is given via $`p_j=\frac{\sigma _z^j}{\sigma ^j}`$, $`\overline{p}=\frac{\overline{\sigma }_z}{\overline{\sigma }}`$, $`v_j=\sqrt{p_j^21}`$, $`\overline{v}=\sqrt{\overline{p}^21}`$.

It is easily checked that for the case of identical wave functions for electron and hole, i.e. $`\sigma ^e=\sigma ^h`$ and $`\sigma _z^e=\sigma _z^h`$ one obtains that $`\mathrm{\Phi }(t)`$ is identically zero.
For the case of a strong electric field : when the separation between the electron and hole wave function being much bigger than the typical scale of the wave functions , i.e. $`x_0\sigma ^j,\sigma _z^j`$ $`j=e,h`$, we obtain using a saddle point approximation

$`\mathrm{\Phi }^{op}(t)`$ $`=`$ $`{\displaystyle \underset{j=e,h}{}}P_j\left[\mathrm{ln}\left({\displaystyle \frac{p_j+v_j}{p_jv_j}}\right)\mathrm{ln}\left({\displaystyle \frac{\sqrt{p_j^2\frac{ıft}{\sigma _{}^{j}{}_{}{}^{2}}}+v_j}{\sqrt{p_j^2\frac{ıft}{\sigma _{}^{j}{}_{}{}^{2}}}v_j}}\right)e^{ı\omega _0^{0p}t}\right]`$ (10)
$``$ $`\overline{P}{\displaystyle \frac{\sqrt{2}\overline{\sigma }\overline{v}}{x_0^2}}\left[\overline{\sigma _z}\sqrt{(\overline{\sigma _z}^2+ıft)}e^{ı\omega _0^{0p}t}\right],`$ (11)
Typical decoherence times for the electron, hole can be directly obtained by comparing the coefficients of $`q^2`$ in Eq. (7) or by considering the result of the integration Eq. (8) giving: $`\tau _{dph}^e\frac{\sigma _{}^{e}{}_{}{}^{2}\sigma _{z}^{e}{}_{}{}^{2}}{f}`$, $`\tau _{dph}^h\frac{\sigma _{}^{h}{}_{}{}^{2}\sigma _{z}^{h}{}_{}{}^{2}}{f}`$. Using the typical QD parameters considered in Ref. : in which the QD width is $`L=50\AA `$, typical energy scales for parabolic confinement are $`\mathrm{}\omega ^e=30meV`$ for the electron and $`\mathrm{}\omega ^h=24meV`$ and the parameters for phonon dispersion relations for GaAs can be found in Appendix A, we obtain decoherence times of the order of: $`\tau _{dph}^e200ps`$ and $`\tau _{dph}^h50ps`$.

### A Residual Coherence

The residual polarization does not decay in our model, rather one needs other decoherence mechanisms for it’s decay such finite optical phonon life time . The residual coherence left in the ZPL is given by: $`exp[\mathrm{\Phi }(t\mathrm{})]`$. It is again instructive to review the case of Einstein phonons . Calculating the spectral function in the Einstein model gives $`A(\omega )=2\pi e^S_{l=0}^{\mathrm{}}\frac{S^l}{l!}\delta (\omega ϵ_{ex}+S\omega _0\omega _0l)`$, where $`\omega _0`$ is the phonon frequency. The spectral function satisfies the following sum rule: $`1=\frac{d\omega }{2\pi }A(\omega )=e^S_{l=0}^{\mathrm{}}\frac{S^l}{l!}`$. In our model this sum rule is also trivially satisfied for $`t=0`$ (since $`\mathrm{\Phi }(0)=0`$), but as time proceeds the terms containing $`l0`$ decay. The decoherence in our case should be considered more as a spectral diffusion phenomena related to the reduction of the exciton quasiparticle spectral weight which is effected without any additional resonance broadening (for a similar effect obtained in QDs in the Kondo regime see Ref. ).

The remaining coherence in our model for the case of coupling to optical phonons is given by $`e^{\stackrel{~}{S}}`$ where $`\stackrel{~}{S}`$ is the Huang-Rhys parameter. A simple expression can be obtained using the typical anisotropy of the confining potential in self-assembled QD’s in which the confinement along the growth direction, $`z`$, is normally much stronger than the confinement along the in-plane direction thus generally $`(\frac{\sigma _z^j}{\sigma ^j})^21`$ where $`j=e,h`$. In the case of a strong electric field $`30kV/cm`$ one can completely neglect the contribution from the overlap part in Eq. (10) in the calculation of remaining coherence, since this term is smaller by a factor of $`(\frac{\sigma _z}{x_0})^21`$, (in our case $`\frac{\sigma _z}{x_0}0.2`$). Therefore we obtain

$$\stackrel{~}{S}=\frac{B}{4\pi \sqrt{\pi }\mathrm{}}\frac{1}{\omega _0^{op}}(\frac{\phi _e}{\sigma ^e}+\frac{\phi _h}{\sigma ^h}),$$
(12)
where $`\phi `$ is defined through $`\mathrm{tan}(\phi _j)=2p_j`$, having neglected terms of order $`p_j^2`$. From the values of the parabolic confinement potentials for electrons and holes, using the following effective masses $`m_e=0.067m_0`$ and $`m_h=0.34m_0`$ for electrons and holes respectively, we get $`\sigma ^e=54\AA `$ and $`\sigma ^h=27\AA `$. Through the width of the quantum dot one obtains $`\sigma _z=17\AA `$. Using these values and the dielectric constants of GaAs, $`\kappa _{\mathrm{}}=10.7`$ and $`\kappa _0=12.4`$, we obtain for the case of a strong electric field, $`\stackrel{~}{S}=0.033`$.

For the case of no external electric field all terms are of the same order and the overlap term nearly cancels the sum of the electron and hole parts, this expresses the fact that the electron and hole couple much weaker to phonons (due to local charge neutrality) resulting in a large remnant coherence,

$$\stackrel{~}{S}=\frac{B}{4\pi \sqrt{\pi }\mathrm{}}\frac{1}{\omega _0^{op}}(\frac{\phi _e}{\sigma ^e}+\frac{\phi _h}{\sigma ^h}2\frac{\overline{\phi }}{\overline{\sigma }}),$$
(13)
where $`\mathrm{tan}(\overline{\phi })=2\overline{p}`$, having neglected terms of order $`\overline{p}^2`$. In the case of no external electric field $`\stackrel{~}{S}`$ comes out to be $`\stackrel{~}{S}=0.008`$. It is interesting to compare this value to experimental and theoretical values of Huang-Rhys parameter quoted in the literature for pyramidal InAs/GaAs QDs , $`S0.01`$ (for a QD with a pyramid baseline of $`170\AA `$). The last values are comparable to our results and the difference can be attributed to different electron and hole wave functions.

## IV Acoustical phonons

Pure dephasing by acoustical phonons becomes more dominant with the rise of temperature. At low temperatures the effect of pure dephasing due to scattering with acoustical phonon is small since there are not many real phonons to scatter with and the main contribution comes from virtual processes. For optical phonons the zero temperature limit is defined by the temperature bellow one can safely ignore polaronic effects, i.e., the mixing of electronic intra-bands in the QD induced by optical phonons (see Sec. (I)). For acoustic phonons one needs to go to temperatures bellow $`2K`$ (for details see Appendix B 2).

We will consider two different exciton acoustic-phonon coupling mechanisms: deformation potential and piezoelectric. The calculation of the dephasing is again reduced to calculating the exciton phonon matrix elements.

### A Deformation potential

In the case of zero electric field the deformation potential is expected to be the leading dephasing mechanism since the deformation potential coupling constant is different for electrons $`D^c=14.6eV`$ and holes $`D_v=4.8eV`$. Therefore even in the case when the electrons and holes have the same wave function still there will be dephasing due to the deformation potential coupling, which is not the case for the piezoelectric coupling mechanism.

The bulk matrix element for the deformation potential coupling is given by $`M_{a𝐪}^{c/v}=\left(\frac{\mathrm{}q}{2V\rho u}\right)^{1/2}D`$, (the subscript $`a`$ denotes the acoustic-phonon branch and the superscript denotes the conduction (valance) band values) $`\rho =5.3g/cm^3`$, is the crystal density and $`u=4.8\times 10^5cm/s`$ is the phonon (longitudinal) sound velocity. Replacing the summation over $`𝐪`$ by integration the expression for $`\mathrm{\Phi }_{ac}^{def}(t)`$ is

$$\mathrm{\Phi }_{ac}^{def}(t)=\frac{C_d}{(2\pi )^3\mathrm{}}_{\mathrm{}}^{\mathrm{}}𝑑q_z_0^{\mathrm{}}𝑑q\sqrt{q^2+q_z^2}K(q)(1e^{ı\omega _qt}),$$
(14)
where $`C_d=\frac{D^2}{2\rho u^3}`$.

Performing the integration via a saddle point approximation (for details see Appendix B 2) we obtain for $`t\frac{p}{u}`$, for the case with no external electric field ($`x_0=0`$)

$`\mathrm{\Phi }_{ac}^{def}(t)`$ $`=`$ $`{\displaystyle \underset{j=e,h}{}}A_j\left\{\mathrm{tanh}^1\left(s_j\right)\pi e^{\left(\frac{t}{\tau _j}\right)^2}Erf\left({\displaystyle \frac{ts_j}{\tau _j}}\right)\right\}`$ (15)
$``$ $`\overline{A}\left\{\mathrm{tanh}^1\left(\overline{s}\right)\pi e^{\left(\frac{t}{\overline{\tau }}\right)^2}Erf\left({\displaystyle \frac{t\overline{s}}{\overline{\tau }}}\right)\right\},`$ (16)
where, $`A_j=\frac{C_d^j}{\sigma _{}^{j}{}_{}{}^{2}s_j(2\pi )^2\mathrm{}}`$, $`\overline{A}=\frac{2\overline{C}_d}{(2\pi )^2\mathrm{}}\frac{1}{\overline{\sigma }_j^2\overline{s}}`$, $`\tau _j=\frac{2\sigma _j}{u}`$, $`\overline{\tau }=\frac{2\sigma _j}{u}`$, $`s_j=\sqrt{1p_j^2}`$, $`\overline{s}=\sqrt{1\overline{p}^2}`$, $`\overline{C}_d=\frac{D_eD_h}{2\rho u^3}`$ and $`Erf(z)=\frac{2}{\sqrt{\pi }}_0^ze^{t^2}`$, is the error function.

Estimating the decoherence time using $`\tau _{dph}^j\frac{2\sigma ^j}{u}`$ we obtain for the electron and the hole typical decoherence times of the order of several pico-seconds. To estimate the remaining coherence we first consider the case of a strong electric field. As in the case of the optical phonons one could again calculate the overlap term using the saddle point method. The overlap term would be much smaller then the electron and hole terms by a factor of $`\frac{\sigma }{x_0}^2`$ to some power. Thus the remaining coherence will be given by the sum of electron and hole terms: $`e^{g_{def}}`$, where $`g_{def}=\mathrm{\Phi }^{def}(t\mathrm{})]g_{def}^e+g_{def}^h`$ where $`g_{def}^j=\frac{C_d^j}{(2\pi \sigma ^j)^2\mathrm{}}\frac{\mathrm{tanh}^1\left(s^j\right)}{s^j}`$. For the same parameters used for the calculation of the remaining coherence for optical phonons (see III A) we obtain $`s^e=0.95`$ giving $`g_{def}^e=0.032`$ and for the hole $`s^h=0.78`$ giving $`g_{def}^h=0.01275`$ and $`g_{def}=0.04475`$. These values are larger but still comparable to the values obtained by the coupling to optical phonons, for the case of a strong field. When considering the case of no external electric field, $`g_{def}`$ is reduced to $`g_{def}=0.022`$, due to the overlap term. As can be expected the deformation potential is much less sensitive to a strong electric field compared to the sensitivity of optical polar coupling.

### B Piezoelectric potential

In assuming that the electrons and holes have the same wave functions and they only differ through there different effective masses, as was done in Ref. , for small electric fields one can safely ignore the dephasing due to the piezoelectric coupling mechanism due to the large overlap of hole and electron wave function, i.e., very small dipole moment. In contrast since we assume different wave functions for the electron and hole so we obtain quite substantial (comparable to the deformation potential) dephasing due to the piezoelectric coupling even in the zero field case. For the strong electric field case the dephasing due to the piezoelectric coupling mechanism is larger in our case than the one induced by the deformation potential coupling. The bulk matrix element for the piezoelectric potential is given by $`M_{a𝐪}^{c/v}=\frac{ee_{14}}{ϵ_0ϵ_s}\sqrt{\frac{\mathrm{}}{2V\rho u|q|}}`$, where $`e_{14}=0.16C/m^2`$ is the piezoelectric coupling constant (having assumed a spherically symmetric model). The expression for $`\mathrm{\Phi }_{ac}^{pz}(t)`$ is

$$\mathrm{\Phi }_{ac}^{pz}(t)=\frac{C_p}{\mathrm{}}_{\mathrm{}}^{\mathrm{}}𝑑q_z_0^{\mathrm{}}𝑑q\frac{K(q)}{\sqrt{q^2+q_z^2}}(1e^{ı\omega _qt}),$$
(17)
where $`C_p=\frac{e_{14}^2}{4\pi ^2ϵ_0^2ϵ_s^2}\frac{e^2}{2\rho u^3}`$ and $`ϵ_s=12.56`$ is the static dielectric constant. Even though the electron, hole and overlap terms in $`\mathrm{\Phi }_{ac}^{pz}(t)`$ have an infrared divergence we can still estimate it in the same way the integrals for the deformation potential were estimated, i.e. via a saddle point approximation. The diverging part is eliminated since it does not depend on $`\sigma `$ and $`\sigma _z`$ and thus cancels out when summing the electron hole and overlap term contributions. The result of the calculation is the following (for details see Appendix B 3)

$`\mathrm{\Phi }_{ac}^{pz}(t)`$ $`=`$ $`{\displaystyle \frac{C_p}{\mathrm{}}}\left\{\mathrm{ln}{\displaystyle \frac{\overline{\sigma }_z^2}{\sigma _z^e\sigma _z^h}}+{\displaystyle \underset{j=e,h}{}}\left[{\displaystyle \frac{1}{s_j}}\mathrm{ln}\left({\displaystyle \frac{1s_j}{1+s_j}}\right)+{\displaystyle \frac{\pi \tau _j^2e^{\left(\frac{t}{\tau _j}\right)^2}}{t^2s_j}}Erf\left({\displaystyle \frac{ts_j}{\tau _j}}\right)\right]\right\}`$ (18)
$``$ $`{\displaystyle \frac{2C_p}{\mathrm{}}}\left[{\displaystyle \frac{1}{\overline{s}}}\mathrm{ln}\left({\displaystyle \frac{1\overline{s}}{1+\overline{s}}}\right)+{\displaystyle \frac{\pi \overline{\tau }^2e^{\left(\frac{t}{\overline{\tau }}\right)^2}}{t^2\overline{s}}}Erf\left({\displaystyle \frac{t\overline{s}}{\overline{\tau }}}\right)\right].`$ (19)
Again one must keep in mind that this result as the saddle point result for the deformation potential holds only for long times, i.e. $`t\frac{p}{u}`$. Typical dephasing time is given as in the case of the deformation potential coupling by $`\tau _{dph}^j\frac{2\sigma ^j}{u}`$ ,i.e., time scales of the order of pico-seconds. The remaining coherence for the case of no external electric filed is given by: $`g_{pz}=\mathrm{\Phi }^{pz}(t\mathrm{})]=0.01`$ and for the case of a strong field is $`g_{pz}=0.058`$. It is instructive to compare these results with those obtained in Ref. , to realize how strongly the piezoelectric coupling depends on the relative shape of the electron and hole wave functions.

## V Summary

We considered pure dephasing effects on a exciton due to scattering with optical and acoustical phonons. Pure dephasing effects due to phonons are not effective in dephasing the exciton, i.e the non-diagonal term in the density matrix (polarization) does not decay to zero but to some constant value which manifests itself as a sharp peak in the ZPL .

Though the absorption spectra exhibits strongly non-Lorentzian line shapes  still we were able to obtain intuitive expressions for the typical dephasing times. The typical dephasing time due to coupling to acoustic phonons is given by $`\tau _{dph}^a\frac{2\sigma _{e,h}}{u}`$. This is simply the ratio of typical length scale for the electron/hole wave function divided by the phonon sound velocity, which can be viewed as the time it takes an acoustic phonon to travel through the exciton wave function or as one over the energy of a phonon corresponding to the typical wave function length scale. The coupling to optical phonons strongly depends on the shape of the wave function and goes to zero when the electron and hole have the same wave function. For a strong external electric field, which spatially separates the electron and hole wave function we obtained the the typical time for dephasing is well approximated by $`\tau _{dph}\frac{\sigma ^2\sigma _{z}^{}{}_{}{}^{2}}{f}`$, which can be roughly viewed as the ratio of the QD anisotropy to the deviation from flatness of the optical phonon band.

We where also able to obtain simple expressions for the remaining coherence. For acoustic phonons coupled to the exciton through the deformation potential coupling it is given by $`\frac{C_d}{(2\pi \sigma ^j)^2\mathrm{}}`$ which also has an intuitive meaning. This expression is roughly the ratio of the of the polaronic shift (a measure of the electron phonon interaction strength), assuming the main contribution to be from phonons of wave length $`1/\sigma `$, to the energy of such a typical phonon.

It is interesting to note that the typical dephasing times do not depend on the strength of the electron (hole) phonon interaction whereas the strength of the interaction strongly determines the remnant coherence. We have also examined the effect of an external electric field on the dephasing process. Such a field was shown not to effect the typical decoherence time rather it effects the spectral weight of the zero phonon line, i.e. the remaining coherence (see Table. LABEL:tab1). The electric field controls the distance between the electron and hole wave functions and in this sense controls the strength of the phonon exciton interaction. The larger the field the less the cancellation between the electron and hole “polaron clouds” the more phonons are effective in decohering the exciton. We have also shown the importance of using realistic wave functions for the confined electron and hole, the piezoelectric coupling mechanism for acoustic phonons strongly depends on this difference as can be seen by comparing our results to those obtained by Krummheuer and co-authors  which considered an infinite well confining potential in the growth direction.

Using typical scales for strong confinement QDs which are proposed as the basic building blocks for quantum information processing in semiconductors (Ref. ) we have evaluated typical dephasing times and remnant coherence (see Table. LABEL:tab1). The typical dephasing time due to acoustic phonons was shown to be of the order of pico-seconds whereas for optical phonons it is much larger on the order of $`50100ps`$. When considering possible QIC implementations in QD both these dephasing times (for acoustic and optical phonons) should be compared with the typical time of exciting the exciton i.e. the Rabi frequency. Though more detailed calculations need to be conducted in which the dephasing for the laser dressed  states is considered. An important point which should be stressed is that the remnant coherence which we calculated does not correspond directly to the fidelity of a possible QIP. One can use the typical dephasing times in order to engineer adiabatic gating operations. Our calculation results suggest that properly engineering of the laser pulses can allow one to perform adiabatic (with respect to acoustical phonons) gating on the time scale of pico-seconds in which optical phonons will be gapped out.

The author is grateful to T. Kuhn, F. Rossi and P. Zanardi for fruitful discussions and acknowledges support through a Kreitman fellowship.

## A Dispersion relations

As we mentioned before the dispersion relations has to be introduced (for optical phonons) in order to get decoherence this is done in the following way. For optical phonons the dispersion relation is given as

$$\omega _q^2=c_1^{op}+\left[(c_1^{op})^2c_2^{op}\mathrm{sin}^2\left(\frac{\pi q}{2k_{max}}\right)\right]^{\frac{1}{2}}$$
(A1)
where $`c_1^{op}=1500ps^2`$, $`c_2^{op}=2\times 10^6ps^4`$ for an fcc lattice $`k_{max}=\frac{2\pi }{a}`$ ($`a`$ is the lattice constant) and for GaAs $`\frac{\pi }{2k_{max}}=0.143nm`$ (the values were obtained using ). The optical frequency for $`q=0`$ is thus $`\omega _0^{op}=55ps^1`$.

For the acoustic phonons the dispersion relation is given by:

$$\omega _q^2=c_1^{ac}\left[(c_1^{ac})^2c_2^{ac}\mathrm{sin}^2\left(\frac{\pi q}{2k_{max}}\right)\right]^{\frac{1}{2}}$$
(A2)
## B Calculation of $`\mathrm{\Phi }(t)`$

### 1 Optical phonons

In calculating Eq. (7) there are three different parts in $`K(q)`$, it is convenient to use spherical coordinates, which leads to two integrals (one for the electron and one for the hole) of the following type

$`{\displaystyle \frac{B}{4\pi ^2\mathrm{}}}{\displaystyle _0^\pi }𝑑\theta \mathrm{sin}\theta {\displaystyle _0^{\mathrm{}}}𝑑q\mathrm{exp}\left[q^2(\mathrm{sin}^2\theta \sigma ^2+\mathrm{cos}^2\theta \sigma _z^2)\right]`$ (B1)
$`=`$ $`{\displaystyle \frac{B}{8\pi ^2\mathrm{}}}{\displaystyle _0^\pi }𝑑\theta \mathrm{sin}\theta \sqrt{{\displaystyle \frac{\pi }{\mathrm{sin}^2\theta \sigma ^2+\mathrm{cos}^2\theta \sigma _z^2}}}.`$ (B2)
Integrating over angles one obtains

$$\frac{B\sqrt{\pi }}{8\pi ^2\mathrm{}}_1^1\frac{dx}{\sqrt{\sigma ^2(1x^2)+x^2\sigma _z^2}}=\frac{B}{8\pi ^2\mathrm{}}\sqrt{\frac{\pi }{\sigma _z^2\sigma ^2}}\mathrm{ln}\left[\frac{\sigma _z+\sqrt{\sigma _z^2\sigma ^2}}{\sigma _z\sqrt{\sigma _z^2\sigma ^2}}\right].$$
(B3)
In the case of no electric field, i.e. $`x_0=0`$ the integral for the third part, the over-lap term, is also of the same sort. When there is a strong electric field the integral for the over-lap term is a bit more involved

$`{\displaystyle \frac{B}{4\pi ^2\mathrm{}}}{\displaystyle _0^\pi }𝑑\theta \mathrm{sin}\theta {\displaystyle _0^{\mathrm{}}}𝑑qJ_0(qx_0)\mathrm{exp}\left[q^2(\mathrm{sin}^2\theta \overline{\sigma }^2+\mathrm{cos}^2\theta \overline{\sigma }_z^2)\right]`$ (B4)
$`=`$ $`{\displaystyle \frac{B}{4\pi ^2\mathrm{}}}\sqrt{{\displaystyle \frac{\pi }{2}}}{\displaystyle _0^\pi }𝑑\theta \mathrm{sin}\theta {\displaystyle \frac{J_0\left[\frac{\mathrm{sin}^2\theta x_0^2}{4(\mathrm{sin}^2\theta \overline{\sigma }^2+\mathrm{cos}^2\theta \overline{\sigma }_z^2)}\right]}{\sqrt{(\mathrm{sin}^2\theta \overline{\sigma }^2+\mathrm{cos}^2\theta \overline{\sigma }_z^2)}}}\mathrm{exp}\left[{\displaystyle \frac{\mathrm{sin}^2\theta x_0^2}{4(\mathrm{sin}^2\theta \overline{\sigma }^2+\mathrm{cos}^2\theta \overline{\sigma }_z^2)}}\right].`$ (B5)
This integral can be done using a saddle point approximation using the large parameter $`\frac{x_0}{\sigma }`$, the large contribution to the integral coming from the boundaries $`x=\pm 1`$ giving

$`{\displaystyle \frac{B}{4\pi ^2\mathrm{}}}\sqrt{{\displaystyle \frac{\pi }{2}}}{\displaystyle _1^1}{\displaystyle \frac{dx}{\sqrt{x^2(\overline{\sigma }_z^2\overline{\sigma }^2)+\overline{\sigma }^2}}}J_0\left[{\displaystyle \frac{(1x^2)x_0^2}{4[(1x^2)\overline{\sigma }^2+x^2\overline{\sigma }_z^2]}}\right]\times `$ (B6)
$`\mathrm{exp}\left[{\displaystyle \frac{(1x^2)x_0^2}{4[(1x^2)\overline{\sigma }^2+x^2\overline{\sigma }_z^2]}}\right]={\displaystyle \frac{B}{2\pi ^2\mathrm{}}}\sqrt{{\displaystyle \frac{\pi }{2}}}{\displaystyle \frac{\overline{\sigma }_z}{x_0^2}}.`$ (B7)
### 2 Deformation potential

Calculating $`\mathrm{\Phi }_{ac}^{def}(t)`$ for acoustic phonons coupled to the exciton via deformation potential coupling (Eq.15) one can calculate the time independent part, for the electron and hole parts of $`K(q)`$, analytically. First performing the integral for the integration for the $`q`$ plane,

$`{\displaystyle \frac{C_d}{(2\pi )^3\mathrm{}}}{\displaystyle _{\mathrm{}}^{\mathrm{}}}dq_z{\displaystyle _0^{\mathrm{}}}dq{\displaystyle \frac{2\pi q}{\sqrt{q^2+q_z^2}}}\mathrm{exp}(q^2\sigma ^2q_z^2\sigma _z^2)]=`$ (B8)
$`=`$ $`{\displaystyle \frac{C_d}{2\sigma ^2(2\pi )^2\mathrm{}}}{\displaystyle _{\mathrm{}}^{\mathrm{}}}{\displaystyle \frac{dq_z}{\sqrt{1+q_z^2}}}{\displaystyle \frac{1}{\left[1+q_z^2p^2\right]}},`$ (B9)
where the notation $`p=\left(\frac{\sigma _z}{\sigma }\right)`$ has been used. Integrating over $`q_z`$ one obtains

$`{\displaystyle \frac{C_d}{2\sigma ^2(2\pi )^2\mathrm{}}}{\displaystyle _{\mathrm{}}^{\mathrm{}}}{\displaystyle \frac{dq_z}{\sqrt{1+q_z^2}}}{\displaystyle \frac{1}{\left[1+q_z^2p^2\right]}}`$ (B10)
$`=`$ $`{\displaystyle \frac{C_d}{\sigma ^2(2\pi )^2\mathrm{}}}{\displaystyle \frac{\mathrm{tanh}^1\left[\sqrt{1p^2}\right]}{\sqrt{1p^2}}}.`$ (B11)
For the integration of time dependent part of the electron and hole parts of $`K(q)`$, it is convenient to use to use spherical coordinates. First performing the integration over the angles

$`{\displaystyle \frac{C_d}{(2\pi )^2\mathrm{}}}{\displaystyle _0^\pi }𝑑\theta \mathrm{sin}\theta {\displaystyle _0^{\mathrm{}}}q\mathrm{exp}\left[q^2(\sigma ^2\mathrm{sin}^2\theta +\sigma _z^2\mathrm{cos}^2\theta )\right]e^{ı\omega _qt}=`$ (B12)
$`=`$ $`{\displaystyle \frac{C_d\sqrt{\pi }}{(2\pi )^2\mathrm{}\sigma _z}}{\displaystyle _0^{\mathrm{}}}𝑑qe^{ıq\left(\frac{ut}{\sigma _z}\right)}e^{\frac{q^2}{p^2}}{\displaystyle \frac{Erf\left(\frac{q}{p}\sqrt{p^21}\right)}{\sqrt{\sigma _z^2\sigma ^2}}}.`$ (B13)
Having scaled $`q`$ by $`\sigma _z`$ the integration over $`q`$ is now performed via the saddle point method, utilizing the typical anisotropy of self-assembled QD’s, i.e. $`p^21`$. The saddle point given by $`q_0=\frac{ıut\sigma _z}{2\sigma ^2}`$, one obtains

$`{\displaystyle \frac{C_d\sqrt{\pi }}{(2\pi )^2\mathrm{}\sigma _z}}{\displaystyle _0^{\mathrm{}}}𝑑qe^{ıq\left(\frac{ut}{\sigma _z}\right)}e^{\frac{q^2}{p^2}}{\displaystyle \frac{Erf\left(\frac{q}{p}\sqrt{p^21}\right)}{\sqrt{\sigma _z^2\sigma ^2}}}=`$ (B14)
$`=`$ $`{\displaystyle \frac{C_d}{4\sigma ^2\pi \mathrm{}}}{\displaystyle \frac{e^{u^2t^2/4\sigma ^2}}{\sqrt{1p^2}}}Erf\left({\displaystyle \frac{ut}{2\sigma }}\left[\sqrt{1p^2}\right]\right).`$ (B15)
This results holds only when $`t`$ is large enough, i.e. $`t\frac{p}{u}`$.

The typical acoustic phonon with which the exciton interacts has a wave number of $`\frac{1}{\sigma }`$, using this one can obtain the condition for the zero temperature approximation: $`T<\frac{u\mathrm{}}{\sigma }`$, i.e. the temperature should be less than $`2K`$. The condition can also be stated as the thermal phonon should have a wave length much longer than the size of the QD or electron and hole wave functions

### 3 Piezoelectric coupling

The expression for the electron hole and overlap term contributions in $`\mathrm{\Phi }_{ac}^{pz}(t)`$ have an infrared divergence. We will show, for the time independent part of $`\mathrm{\Phi }_{ac}^{pz}`$, that the diverging part cancels out when summing these terms up. The same procedure can be extended to the time dependent part. The integral for $`\mathrm{\Phi }_{ac}^{pz}`$ has three contributions an electron a hole and a overlap term each of the following form

$`{\displaystyle \frac{C_p}{(2\pi )^2\mathrm{}}}{\displaystyle _0^\pi }{\displaystyle _0^{\mathrm{}}}{\displaystyle \frac{dq}{q}}\left\{\mathrm{exp}\left[q^2(\mathrm{sin}^2\theta \sigma ^2+\mathrm{cos}^2\theta \sigma _z^2)\right]{\displaystyle \frac{1}{1+\mathrm{\Lambda }^2q^2}}\right\}=`$ (B16)
$`=`$ $`{\displaystyle \frac{C_p}{(2\pi )^2\mathrm{}}}\left[\gamma +2+\mathrm{ln}{\displaystyle \frac{\mathrm{\Lambda }}{\sigma _z}}{\displaystyle \frac{1}{\sqrt{1p^2}}}\mathrm{ln}\left({\displaystyle \frac{1\sqrt{1p^2}}{1+\sqrt{1p^2}}}\right)\right]`$ (B17)
where $`\gamma 0.577216`$ is Euler’s constant. We have regularized the integral by subtracting from it, $`\frac{1}{1+\mathrm{\Lambda }^2q^2}`$, where at the end of the calculation the limit $`\mathrm{\Lambda }\mathrm{}`$ should be taken, but since there are three terms (corresponding to contributions from the electron hole and overlap) summing them up the contributions which do not depend on $`\sigma `$ and $`\sigma _z`$ cancel out.


format: text

text:
# Electronic Structure and Fermiology of PuCoGa5

## Abstract

By using a relativistic linear augmented-plane-wave method, we clarify energy band structures and Fermi surfaces of recently discovered plutonium-based superconductor PuCoGa5. We find several cylindrical sheets of Fermi surfaces with large volume, very similar to CeMIn5 (M=Ir and Co) isostructural with PuCoGa5, in spite of different $`f`$-electron numbers between Ce3+ and Pu3+ ions. The similarity is understood by a concept of electron-hole conversion in a tight binding model constructed based on the $`j`$-$`j`$ coupling scheme. Based on the present results, we provide a possible scenario to explain why a transition temperature is so high as 18.5K in PuCoGa5.

Recently it has been discovered that PuCoGa5 exhibits superconductivity Sarrao . Surprisingly its superconducting transition temperature $`T_\mathrm{c}`$ is 18.5K, which is the highest among those yet observed $`f`$-electron materials and high enough even compared with other well-known intermetallic compounds. It has been also found that PuRhGa5 becomes superconducting with $`T_\mathrm{c}`$=8.6K Wastin . These plutonium intermetallic compounds PuMGa5 have the same HoCoGa5-type tetragonal structure as CeMIn5, a family of cerium-based heavy fermion superconductors Ce115 . Note, however, that superconductivity occurs for M=Ir ($`T_\mathrm{c}`$=0.4K) and Co (2.3K) in CeMIn5, while antiferromagnetic (AFM) phase has been found for M=Rh at ambient pressure. Another isostructural material including uranium is UMGa5 U115 , but superconductivity has not been found yet. These HoCoGa5-type compounds are frequently referred to as “115”.

Regarding superconducting mechanism in the 115 compounds, first let us consider Ce-115. It has been widely considered that it is unconventional $`d`$-wave superconductor induced by AFM spin fluctuations. In fact, there are some evidences such as $`T^3`$ behavior in nuclear relaxation rate NMR  and node structure measured by thermal conductivity Izawa . For the phase diagram of Ce(Co,Rh,Ir)In5 Pagliuso , AFM phase is found to exist in adjacent to the superconducting phase. Those experimental facts remind us of high-$`T_\mathrm{c}`$ cuprates, but a clear difference from cuprates should be remarked. Namely, high-$`T_\mathrm{c}`$ superconductivity in cuprates occurs by hole doping into AFM insulators, while in Ce-115, $`no`$ hole doping is needed. To understand the appearance of superconductivity induced by AFM spin fluctuations $`without`$ hole doping, a crucial role of orbital degree of freedom has been pointed out by Takimoto et al. Takimoto .

Concerning Pu-115, it is still premature to draw a definitive conclusion about the mechanism of superconductivity, but we notice that some normal-state properties in PuMGa5 seem to be dominated by AFM spin fluctuations, e.g., the Curie-Weiss behavior in magnetic susceptibility and electric resistivity in proportion to $`T^{1.35}`$ Sarrao . Thus, it may be natural to consider that superconductivity in Pu-based compounds is also induced by AFM fluctuations. However, several problems still exist, even if $`d`$-wave superconductivity is confirmed in both Ce-115 and Pu-115 materials. One question is, of course, why $`T_\mathrm{c}`$ is so high in Pu-115. As is well known, due to difference in spatial extension of wavefunctions, $`5f`$ electrons have intermediate nature between localized $`4f`$ and itinerant $`3d`$ electrons. Namely, energy scale of $`5f`$-electrons should be larger than that of $`4f`$-electrons, leading to higher $`T_\mathrm{c}`$ in $`5f`$ electron systems if we assume the same electronic mechanism for superconductivity. However, this cannot be the whole story and the situation is not so simple, since Pu3+ ion includes five $`f`$-electrons, in contrast to one $`f`$-electron in Ce3+ ion. Furthermore one has to address the question why U-115 does $`not`$ exhibit superconductivity. If we follow the above scenario about energy scale, U-115 can be superconducting with relatively high $`T_\mathrm{c}`$, but that is not the case. Thus, it is $`not`$ sufficient to consider Pu-115 and U-115 as simple analogues to Ce-115 with large energy scale, based only on difference in itinerant nature between $`4f`$\- and $`5f`$-electrons.

In this Letter, in order to clarify those points, we calculate energy band structures and Fermi surfaces for PuCoGa5 by applying a relativistic linear augmented-plane-wave (RLAPW) method. It is found that several sheets with large volume form cylindrical Fermi surfaces, quite similar to CeMIn5 (M=Ir and Co) Maehira1 . The whole energy scale in the band structure of PuCoGa5 is larger than that of CeMIn5, as naively expected. On the other hand, for UCoGa5, we have found only several small pocket Fermi surfaces to show semi-metal like behavior Maehira2 , consistent with the fact that UMGa5 is $`not`$ superconducting. The similarity between Ce-115 and Pu-115 is understood by a simple tight-binding model constructed based on the $`j`$-$`j`$ coupling scheme Hotta . A remarkable fact is that Pu-115 can be regarded as a hole version of Ce-115. Thus, we can conclude that both Ce-115 and Pu-115 have the same electronic origin for superconductivity, suggesting that Pu-115 has higher $`T_\mathrm{c}`$ due to the combination of the electron-hole conversion concept and the energy-scale discussion.

First let us briefly explain the RLAPW method. Readers interested in the formalism can consult with Refs. Hasegawa . When we calculate the electronic energy band structure of $`4f`$ and $`5f`$ compounds, in general, relativistic effects should be included, since electrons near the heavy nucleus must move with a high speed to keep their stationary motion. In order to take into account major relativistic effects such as the relativistic energy shifts, the relativistic screening effects, and the spin-orbit interaction, Loucks derived a relativistic augmented-plane-wave method based on the Dirac one-electron wave equation Loucks . Several problems in his method have been improved by Hasegawa and co-workers Hasegawa . The local density approximation is used for the exchange and correlation potential and spatial shape of one-electron potential is determined in the muffin-tin approximation. Self-consistent calculations are performed by using the lattice constants determined experimentally Sarrao .

In Fig. 1, we show the energy band structure for PuCoGa5 along the symmetry axes in the Brillouin zone in the range from $``$0.5Ryd. to 1.0Ryd., where Ryd. indicates Rydberg and 1Ryd.=13.6eV. First note that in the vicinity of the Fermi level $`E_\mathrm{F}`$ located at 0.446 Ryd., there occurs hybridization between Pu 5$`f`$ and Ga 4$`p`$ states. Above $`E_\mathrm{F}`$ near the M point, the flat 5$`f`$ bands split into two groups, corresponding to the total angular momentum $`j`$=5/2 (lower bands) and 7/2 (upper bands). The magnitude of the splitting $`\mathrm{\Delta }`$ between the two groups is estimated as $`\mathrm{\Delta }`$(Pu)=1 eV, which is almost equal to the spin-orbit splitting in the atomic $`5f`$ state of Pu. Note that each Pu APW sphere contains about 5.2 electrons in the $`f`$ state, suggesting that valence of plutonium ion is Pu3+, consistent with experimental result Sarrao .

By using the total density of states at $`E_\mathrm{F}`$, evaluated as $`N(E_\mathrm{F})`$=97.3 states/Ryd.cell, the theoretical specific heat coefficient $`\gamma _{\mathrm{band}}`$ is estimated as 16.9 mJ/K$`{}_{}{}^{2}`$mol, while the experimental electronic specific heat coefficient $`\gamma _{\mathrm{exp}}`$ is 77 mJ/K$`{}_{}{}^{2}`$mol Sarrao . If we define the enhancement factor for the electronic specific heat coefficient as $`\lambda `$=$`\gamma _{\mathrm{exp}}/\gamma _{\mathrm{band}}`$$``$1, we obtain $`\lambda `$=3.6, which is smaller than $`\lambda `$=10 for CeCoIn5 Maehira1 . Note that the enhancement of $`\lambda `$ from unity is a measure of electron correlation effect. The moderate $`\lambda `$ in Pu-115 suggests that the correlation effect in Pu-115 should be weak compared with Ce-115. Since localized nature is stronger in $`4f`$ electrons, the correlation effect is more significant in Ce-115.

Now we discuss the Fermi surfaces of PuCoGa5. In Fig. 1, the lowest fourteen bands are fully occupied. The next four bands are partially occupied, while higher bands are empty. Then, as shown in Figs. 2(a)-(d), 15th, 16th, 17th, and 18th bands crossing the Fermi level construct the hole or electron sheets of the Fermi surfaces, summarized as follows: (a) The Fermi surface from the 15th band includes one small hole sheet centered at the $`\mathrm{\Gamma }`$ point. (b) The 16th band constructs a large cylindrical hole sheet centered at the $`\mathrm{\Gamma }`$ point, while two equivalent small hole sheets are centered at X points. Depending on the energy resolution in the calculation, it is subtle whether those two hole sheets touch each other or not, but in any case, the quasi two-dimensional large hole sheet centered at the $`\mathrm{\Gamma }`$ point gives the main contribution. (c) The 17th band has a large cylindrical electron sheet centered at the M point. (d) The 18th band provides another cylindrical electron sheet centered at the M point.

Let us consider the main Fermi surfaces from the viewpoints of the Fermi-surface volume and $`f`$-electron admixture. As for the Fermi surface constructed from 18th band, $`f`$-electrons are not uniformly distributed on it, as expressed in color scale. Around the A-point, $`f`$-electron admixture is large, while $`p`$-electron gives a large contribuation around the M-point. If we ignore three dimensionality and small-volume Fermi surfaces, the main contributors are the hole sheet from the 16th band centered at the $`\mathrm{\Gamma }`$ point and the electron sheet from the 17th band centered at the M point.

In order to gain deeper insight into electronic structure of Pu-115, it is instructive to compare with the results for Ce-115 Maehira1  and U-115 Maehira2 . In Figs. 3 (a)-(c), we show the energy band structures around $`E_\mathrm{F}`$ for CeCoIn5, UCoGa5, and PuCoGa5, respectively, in the same energy scale. Note that CeCoIn5 becomes superconducting with $`T_\mathrm{c}`$=2.3K Ce115 , while UCoGa5 is Pauli paramagnet U115 . First, we can estimate $`\mathrm{\Delta }`$(Ce)=0.4eV and $`\mathrm{\Delta }`$(U)=0.8eV, which are almost equal to the spin-orbit splittings in the atomic $`4f`$ and $`5f`$ states for Ce and U, respectively. As expected, we obtain $`\mathrm{\Delta }`$(Ce)$`<`$$`\mathrm{\Delta }`$(U)$``$$`\mathrm{\Delta }`$(Pu). As shown in the figure caption, the number to label red and blue curves increase one by one in the order of CeCoIn5, UCoGa5, and PuCoGa5, corresponding to the increase in $`f`$-electron number by two per site. Note that shapes of red and blue curves among three 115 compounds are similar to one another, since overall band structure around the Fermi level is always determined by hybridization between broad $`p`$-bands and narrow $`f`$-bands for 115 compounds. The center of gravity of the $`j`$=5/2 states in CeCoIn5 is about 0.4eV above $`E_\mathrm{F}`$, while the center of those in PuCoGa5 is slightly lower than $`E_\mathrm{F}`$. Concerning UCoGa5, the $`j`$=5/2 states seem to be just at the Fermi energy. This trend is consistent with the number of $`f`$-electrons in each compounds. The width of $`j`$=7/2 and 5/2 bands around at the M- or A-points becomes broad in the order of CeCoIn5, UCoGa5, and PuCoGa5, consistent with the difference in $`4f`$\- and $`5f`$-electron wavefunctions.

Here we emphasize that Ce-115 and Pu-115 exhibit large Fermi suafces, as shown in Figs. 2 and 4(d). In particular, we see a clear similarity between main Fermi surfaces of CeCoIn5 and PuCoGa5, except for fine structures. Considering only $`f`$-electron dominant Fermi surface with large volume, we observe in common the large hole sheet centered at the $`\mathrm{\Gamma }`$ point and the large cylindrical electron sheet centered at the M point. On the other hand, U-115 has small-pocket Fermi surfaces, as deduced from Fig. 2(b) Maehira2 . Namely, U-115 is considered as a semi-metal, which seems to be closely related to the reason why U-115 does not exhibit superconductivity. The origin of the semi-metallic behavior may be traced back to slight overlap among the $`j`$=5/2 $`f`$-bands strongly hybridized with the $`p`$-states from Ga ions.

In order to understand the similarity in energy band structures and Fermi surfaces between Ce-115 and Pu-115, it is convenient to reanalyze the tight-binding model obtained based on the $`j`$-$`j`$ coupling scheme Hotta . To consider the 115 systems, we include only $`f`$\- and $`p`$-electrons in the two-dimensional network composed of Ce and In (Pu and Ga) ions Maehira1 . Due to the lack of space, we skip the details of the model for $`j`$=5/2 sextet Maehira1 ; Hotta , but the Hamiltonian $`H`$ is written as $`H`$=$`H_\mathrm{f}`$+$`H_\mathrm{p}`$+$`H_{\mathrm{fp}}`$, where $`H_\mathrm{f}`$, $`H_\mathrm{p}`$, and $`H_{\mathrm{fp}}`$ are, respectively, $`f`$-electron hopping, $`p`$-electron hopping, and $`f`$-$`p`$ hybridization terms, which are characterized by the Slater integrals $`(ff\sigma )`$, $`(pp\sigma )`$, and $`(fp\sigma )`$, respectively. Note that crystalline electric field terms are simply ignored, since those are much smaller than the energies considered here.

In Fig. 4(a), we show the direct comparison between the RLAPW and tight-binding results for $`(ff\sigma )`$=4500K, $`(fp\sigma )`$=6000K, and $`(pp\sigma )`$=18630K. Top and bottom of the tight-binding bands are determined by comparison with the RLAPW ones with significant amount of Ga $`4p`$ states. The Fermi level for $`H`$ is determined so as to include five $`f`$ electrons. First, overall features of the bands in the vicinity of $`E_\mathrm{F}`$ are well reproduced by the mixture of broad $`p`$\- and narrow $`f`$-bands. Second, magnitude of parameters for PuCoGa5 are large compared with those for CeCoIn5, $`(ff\sigma )`$=4400K, $`(fp\sigma )`$=5360K, and $`(pp\sigma )`$=5730K Maehira1 . Note that the difference in $`(pp\sigma )`$ between PuCoGa5 and CeCoIn5 is mainly due to the difference of Ga $`4p`$ and In $`5p`$ electronic states. Then, we conclude that $`5f`$ electrons are more itinerant than $`4f`$ ones from the present results for tight-binding fitting. As shown in Figs. 4(b)-(d), the main Fermi surfaces are well reproduced by the tight-binding model. Good agreements between RLAPW and tight-binding results indicate the validity of the $`j`$-$`j`$ coupling scheme for PuCoGa5.

In the tight-binding model constructed based on the $`j`$-$`j`$ coupling scheme, we are allowed to consider the $`f^n`$ configuration with $`n`$$`>`$2 by accommodating $`n`$ electrons among three Kramers doublets. In Fig. 4(e), we show several $`f`$-electron configurations. First of all, we note the electron-hole conversion relation between Ce3+ and Pu3+ ions Hotta . Thus, Pu-115 can be considered as a hole version of Ce-115 and this is the very reason why common Fermi surfaces are observed.

Note that UMGa5 has been found to be AFM metal for M=Ni, Pd, and Pt, while Pauli paramagnetic for M=Fe, Co, and Rh U115 . Thus, the present band-structure calculation assuming the paramagnetic phase is consistent with the experimental result for UCoGa5. On the other hand, a hint to understand AFM metallic behavior for M=Ni, Pd, and Pt may be found in the local spin structure. Although it is difficult to determine the exact valence of uranium ion, it should be between U4+ and U3+. As shown in Fig. 4(e), for U4+ (U3+) ion, local spin $`S`$=1 (3/2) may be formed due to the Hund’s rule coupling and thus, the AFM phase will be favored. However, it is still an open problem to explain the metallic behavior in the AFM phase as well as the difference in the AFM spin structure between UPtGa5 and UNiGa5 U115 .

Finally, we provide one short comment on Np-115. For Np3+ ion, as shown in Fig. 4(e), we can regard it as a hole version of U4+ and thus, Np-115 may not exhibit superconductivity, but antiferromagnetism or paramagnetism, as an analogue of U-115.

In summary, we have performed the band-structure calculation for PuCoGa5 and obtained the Fermi surfaces similar to Ce-115 materials. This similarity can be understood by the electron-hole conversion picture based on the $`j`$-$`j`$ coupling scheme. We believe that high $`T_\mathrm{c}`$ in PuCoGa5 can be understood by combining our electron-hole picture with the energy-scale difference in $`4f`$\- and $`5f`$-electrons.

We thank Y. Ōnuki, J. L. Sarrao, T. Takimoto, F. Wastin, and H. Yamagami for discussions. T. H. and K. U. are supported by the Grant-in-Aid for Scientific Research from Japan Society for the Promotion of Science.


text:
# Observation of 𝐵̄⁰→𝐷⁰𝐾̄⁰ and 𝐵̄⁰→𝐷⁰𝐾̄^{∗0} decays

on leave from \]Nova Gorica Polytechnic, Nova Gorica The Belle Collaboration

## Abstract

We report on a search for $`\overline{B}^0D^{()0}\overline{K}^{()0}`$ decays based on $`85\times 10^6`$ $`B\overline{B}`$ events collected with the Belle detector at KEKB. The $`\overline{B}^0D^0\overline{K}^0`$ and $`\overline{B}^0D^0\overline{K}^0`$ decays have been observed for the first time with the branching fractions $`(\overline{B}^0D^0\overline{K}^0)=(5.0_{1.2}^{+1.3}\pm 0.6)\times 10^5`$ and $`(\overline{B}^0D^0\overline{K}^0)=(4.8_{1.0}^{+1.1}\pm 0.5)\times 10^5`$. No significant signal has been found for the $`\overline{B}^0D^0\overline{K}^{()0}`$ and $`\overline{B}^0\overline{D}^{()0}\overline{K}^0`$ decay modes, and upper limits at 90% CL are presented.

Since the recent discovery of CP violation in the $`B`$ meson system, through the measurement of non-zero values for $`\mathrm{sin}2\varphi _1`$ sin2phi , attention has turned towards the measurement of the other Unitary Triangle angles. Such measurements will allow tests of the Kobayashi-Maskawa ansatz and of the Standard Model. Precise measurements of the branching fraction for $`\overline{B}^0D^0\overline{K}^0`$, $`\overline{B}^0\overline{D}^0\overline{K}^0`$ and $`\overline{B}^0D_{CP}^0\overline{K}^0`$ decays, where $`D_{CP}^0`$ denotes $`D^0`$ or $`\overline{D}^0`$ decay to a CP eigenstate, will allow a measurement of the angle $`\varphi _3`$ dunietz . The decay $`\overline{B}^0D^0\overline{K}^0`$ can also be used to measure time-dependent CP asymmetry in $`B`$ decays gronau . So far no experimental information is available for any of these decays.

In this Letter we report on a search for the $`\overline{B}^0D^{()0}\overline{K}^0`$, $`\overline{B}^0D^{()0}\overline{K}^0`$ and $`\overline{B}^0\overline{D}^{()0}\overline{K}^0`$ conj  decays with the Belle detector NIM  at the KEKB asymmetric energy $`e^+e^{}`$ collider KEKB . The results are based on a 78 fb<sup>-1</sup> data sample collected at the center-of-mass (CM) energy of the $`\mathrm{{\rm Y}}(4S)`$ resonance, which contains $`85\times 10^6`$ produced $`B\overline{B}`$ pairs.

The Belle detector has been described elsewhere NIM . Charged tracks are selected with a set of requirements based on the average hit residual and impact parameter relative to the interaction point (IP). We also require that the transverse momentum of the tracks be greater than 0.1 GeV$`/c`$ in order to reduce the low momentum combinatorial background.

For charged particle identification (PID), the combined information from specific ionization in the central drift chamber ($`dE/dx`$), time-of-flight scintillation counters (TOF) and aerogel Čerenkov counters (ACC) is used. At large momenta ($`>2.5`$ GeV$`/c`$) only the ACC and $`dE/dx`$ are used. Charged kaons are selected with PID criteria that have an efficiency of 88%, a pion misidentification probability of 8%, and negligible contamination from protons. All charged tracks having PID consistent with the pion hypothesis that are not identified as electrons are considered as pion candidates.

Neutral kaons are reconstructed via the decay $`K_S^0\pi ^+\pi ^{}`$ with no PID requirements for these pions. The two-pion invariant mass is required to be within 6 MeV$`/c^2`$ ($`2.5\sigma `$) of the nominal $`K^0`$ mass and the displacement of the $`\pi ^+\pi ^{}`$ vertex from the IP in the transverse ($`r\varphi `$) plane is required to be between 0.2 cm and 20 cm. The direction from the IP to the $`\pi ^+\pi ^{}`$ vertex is required to agree within 0.2 radians in the $`r\varphi `$ plane with the combined momentum of the two pions. A pair of calorimeter showers not associated with charged tracks, with an invariant mass within 15 MeV$`/c^2`$ of the nominal $`\pi ^0`$ mass is considered as a $`\pi ^0`$ candidate. An energy deposition of at least 30 MeV and a photon-like shape are required for each shower. $`\overline{K}^0`$ candidates are reconstructed from $`K^{}\pi ^+`$ pairs with an invariant mass within 50 MeV$`/c^2`$ of the nominal $`\overline{K}^0`$ mass. We reconstruct $`D^0`$ mesons in the decay channels: $`K^{}\pi ^+`$, $`K^{}\pi ^+\pi ^{}\pi ^+`$ and $`K^{}\pi ^+\pi ^0`$, using a requirement that the invariant mass be within 20 MeV$`/c^2`$, 15 MeV$`/c^2`$ and 25 MeV$`/c^2`$ of the nominal $`D^0`$ mass, respectively. In each channel we further define a $`D^0`$ mass sideband region, with width twice that of the signal region. For the $`\pi ^0`$ from the $`D^0K^{}\pi ^+\pi ^0`$ decay, we require that its momentum in the CM frame be greater than 0.4 GeV$`/c`$ in order to reduce combinatorial background. $`D^0`$ mesons are reconstructed in the $`D^0D^0\pi ^0`$ decay mode. The mass difference between $`D^0`$ and $`D^0`$ candidates is required to be within 4 MeV$`/c^2`$ of the expected value ($`4\sigma `$).

We combine $`D^{()0}`$ candidates with $`K_S^0`$ or $`\overline{K}^0`$ to form $`B`$ mesons. Candidate events are identified by their CM energy difference, $`\mathrm{\Delta }E=(_iE_i)E_\mathrm{b}`$, and the beam constrained mass, $`M_{\mathrm{bc}}=\sqrt{E_\mathrm{b}^2(_i\stackrel{}{p}_i)^2}`$, where $`E_\mathrm{b}`$ is the beam energy and $`\stackrel{}{p}_i`$ and $`E_i`$ are the momenta and energies of the $`B`$ meson decay products in the CM frame. We select events with $`M_{\mathrm{bc}}>5.2`$ GeV$`/c^2`$ and $`|\mathrm{\Delta }E|<0.2`$ GeV, and define a $`B`$ signal region of $`5.272`$ GeV$`/c^2<M_{\mathrm{bc}}<5.288`$ GeV$`/c^2`$ and $`|\mathrm{\Delta }E|<0.03`$ GeV. In the rare cases where there is more than one candidate in an event, the candidate with the $`D^{()0}`$ and $`\overline{K}^{()0}`$ masses closest to their nominal values is chosen. We use Monte Carlo (MC) simulation to model the response of the detector and determine the efficiency GEANT .

To suppress the large combinatorial background dominated by the two-jet-like $`e^+e^{}q\overline{q}`$ continuum process, variables that characterize the event topology are used. We require $`|\mathrm{cos}\theta _{\mathrm{thr}}|<0.80`$, where $`\theta _{\mathrm{thr}}`$ is the angle between the thrust axis of the $`B`$ candidate and that of the rest of the event. This requirement eliminates 77% of the continuum background and retains 78% of the signal events. We also construct a Fisher discriminant, $``$, which is based on the production angle of the $`B`$ candidate, the angle of the $`B`$ candidate thrust axis with respect to the beam axis, and nine parameters that characterize the momentum flow in the event relative to the $`B`$ candidate thrust axis in the CM frame VCal . We impose a requirement on $``$ that rejects 67% of the remaining continuum background and retains 83% of the signal.

Among other $`B`$ decays, the most serious background comes from $`B^0D^{}\pi ^+`$, $`D^{}\overline{K}^{()0}K^{}`$, $`\overline{K}^{()0}K^{}\pi ^0`$, $`\overline{K}^{()0}K^{}\pi ^{}\pi ^+`$ and $`B^0D^{}K^+`$, $`D^{}\overline{K}^{()0}\pi ^{}`$, $`\overline{K}^{()0}\pi ^{}\pi ^0`$, $`\overline{K}^{()0}\pi ^{}\pi ^{}\pi ^+`$. These decays produce the same final state as the $`\overline{B}^0D^{()0}\overline{K}^{()0}`$ signal, and their product branching fractions are up to ten times higher than those expected for the signal. To suppress this type of background, we exclude candidates if the invariant mass of the combinations listed above is consistent with the $`D^{}`$ hypothesis within 25 MeV/$`c^2`$ ($`3\sigma `$). The $`\overline{B}^0D^+K^{}`$, $`D^+D^0\pi ^+`$ decay can also produce the same final state as the $`\overline{B}^0D^0\overline{K}^0`$ decay. But this decay is kinematically separated from the signal; the invariant mass selection criteria for $`\overline{K}^0`$ candidates completely eliminates this background. Another potential $`B\overline{B}`$ background comes from the $`\overline{B}^0D^{()0}\rho ^0`$ decay channel asish  with one pion from $`\rho ^0`$ decay misidentified as a kaon. The reconstructed $`K^{}\pi ^+`$ invariant mass spectra for these events overlap with the signal $`\overline{K}^0`$ mass region, while their $`\mathrm{\Delta }E`$ distribution is shifted by about 70 MeV$`/c^2`$. We study this background using MC simulation. The contribution to the $`\overline{B}^0D^{()0}\overline{K}^0`$ signal region is found to be less than 0.2 events. We examined the possibility that other $`B`$ meson decay modes might produce backgrounds that peak in the signal region by studying a MC sample of generic $`B\overline{B}`$ events that corresponds to about 1.5 times the data statistics. No other peaking backgrounds were found.

The $`\mathrm{\Delta }E`$ and $`M_{\mathrm{bc}}`$ distributions for $`\overline{B}^0D^0\overline{K}^{()0}`$ candidates are presented in Fig. 1, where all three $`D^0`$ decay modes are combined. Also shown in Fig. 1 by hatched histograms are the distributions for events in $`D^0`$ mass sideband. The sideband shape replicates the background shape well, confirming that the background is mainly combinatorial in nature. Clear signals are observed for the $`D^0\overline{K}^0`$ and $`D^0\overline{K}^0`$ final states. As an additional cross check, we also study the $`K_S^0`$ candidates’ invariant mass and flight distance distributions and $`\overline{K}^0`$ candidates’ invariant mass and helicity distributions for these decays. The helicity angle $`\theta _K^{}`$ is defined as the angle between the $`\overline{K}^0`$ momentum in the $`B`$ meson rest frame and the $`K^{}`$ momentum in the $`\overline{K}^0`$ rest frame. The distributions mentioned above are shown in Fig. 2, where points with error bars are the results of fits to the $`\mathrm{\Delta }E`$ spectra for experimental events in the corresponding bin, and histograms are signal MC. All distributions are consistent with the MC expectation.

For each $`D^0`$ decay mode, the $`\mathrm{\Delta }E`$ distribution is fitted with a Gaussian for signal and a linear function for background. The Gaussian mean value and width are fixed to the values from MC simulation of the signal events. The region $`\mathrm{\Delta }E<0.1`$ GeV is excluded from the fit to avoid contributions from other $`B`$ decays, such as $`BD^{()0}\overline{K}^{()0}(\pi )`$ where $`(\pi )`$ denotes a possible additional pion. For the $`M_{\mathrm{bc}}`$ distribution fit we use the sum of a signal Gaussian and an empirical background function with a kinematic threshold argus , with a parameter fixed from the analysis of the off-resonance data. For the calculation of branching fractions, we use the signal yields determined from the fit to the $`\mathrm{\Delta }E`$ distribution. This minimizes a possible bias from other $`B`$ meson decays, which tend to peak in $`M_{\mathrm{bc}}`$ but not in $`\mathrm{\Delta }E`$. The fit results are presented in Table 1, where the listed efficiencies include intermediate branching fractions. The statistical significance of the signal quoted in Table 1 is defined as $`\sqrt{2\mathrm{ln}(_0/_{max})}`$, where $`_{max}`$ and $`_0`$ denote the maximum likelihood with the nominal signal yield and the signal yield fixed at zero, respectively.

For the final result we use a simultaneous fit to the $`\mathrm{\Delta }E`$ distributions for the three $`D^0`$ decay channels taking into account the corresponding detection efficiencies. The normalization of the background in each $`D^0`$ sub-mode is allowed to float while the signal yields are required to satisfy the constraint $`N_i=N_{B\overline{B}}(\overline{B}^0D^{()0}\overline{K}^{()0})\epsilon _i,`$ where the branching fraction $`(\overline{B}^0D^{()0}\overline{K}^{()0})`$ is a fit parameter; $`N_{B\overline{B}}`$ is the number of $`B\overline{B}`$ pairs and $`\epsilon _i`$ is the efficiency, which includes all intermediate branching fractions.

The statistical significances for the $`\overline{B}^0D^0\overline{K}^0`$ and $`\overline{B}^0D^0\overline{K}^0`$ signals are higher than $`5\sigma `$. The signals in the $`\overline{B}^0D^0\overline{K}^{()0}`$ channels are not significant and we set 90% confidence level (CL) upper limits for these final states. We do not observe a significant signal for the $`\overline{B}^0\overline{D}^{()0}\overline{K}^0`$ decays and also present upper limits for them. Figure 3 shows the $`\mathrm{\Delta }E`$ distributions for $`\overline{B}^0D^0\overline{K}^{()0}`$ and $`\overline{B}^0\overline{D}^{()0}\overline{K}^0`$ candidates. The upper limit $`N`$ is calculated from the relation $`_0^N(n)𝑑n=0.9_0^{\mathrm{}}(n)𝑑n`$, where $`(n)`$ is the maximum likelihood with the signal yield equal to $`n`$. We take into account the systematic uncertainties in these calculations by reducing the detection efficiency by one standard deviation.

As a check, we apply the same analysis procedure to $`\overline{B}^0D^+[K_S^0K^+]\pi ^{}`$ and $`\overline{B}^0D^+[D^0\pi ^+]K^{}`$ decay chains. The estimated branching fractions of $`(\overline{B}^0D^+\pi ^{})=(2.5\pm 0.3)\times 10^3`$and $`(\overline{B}^0D^+K^{})=(1.7\pm 0.2)\times 10^4`$(statistical errors only) , are consistent with the world average values PDG .

The following sources of systematic errors are found to be significant: tracking efficiency (2% per track), kaon identification efficiency (2%), $`\pi ^0`$ efficiency (6%), $`K_S^0`$ reconstruction efficiency (6%), efficiency for slow pions from $`D^0D^0\pi ^0`$ decays (8%), $`D^{()0}`$ branching fraction uncertainties (2% – 6%), signal and background shape parameterization (4%) and MC statistics (2% – 3%). The tracking efficiency error is estimated using $`\eta `$ decays to $`\gamma \gamma `$ and $`\pi ^+\pi ^{}\pi ^0`$. The kaon identification uncertainty is determined from $`D^+D^0\pi ^+`$, $`D^0K^{}\pi ^+`$ decays. The $`\pi ^0`$ reconstruction uncertainty is obtained using $`D^0`$ decays to $`K^{}\pi ^+`$ and $`K^{}\pi ^+\pi ^0`$. We assume equal production rates for $`B^+B^{}`$ and $`B^0\overline{B}^0`$ pairs and do not include the uncertainty related to this assumption in the total systematic error. The overall systematic uncertainty is found to be 11% for $`\overline{B}^0D^0\overline{K}^{()0}`$ and 14% for $`\overline{B}^0D^0\overline{K}^{()0}`$.

In summary, we report the first observation of $`\overline{B}^0D^0\overline{K}^{()0}`$ decays. The branching fractions $`(\overline{B}^0D^0\overline{K}^0)=(5.0_{1.2}^{+1.3}\pm 0.6)\times 10^5`$ and $`(\overline{B}^0D^0\overline{K}^0)=(4.8_{1.0}^{+1.1}\pm 0.5)\times 10^5`$ are measured with $`5.1\sigma `$ and $`5.6\sigma `$ statistical significance, respectively. Note that we ignore the possible contribution of $`\overline{B}^0D^0K^0`$ to the former result, since we do not distinguish between $`\overline{K}^0`$ and $`K^0`$. No significant signal is observed in the $`\overline{B}^0D^0\overline{K}^{()0}`$ final states. The corresponding upper limits at the 90% CL are $`(\overline{B}^0D^0\overline{K}^0)<6.6\times 10^5`$ and $`(\overline{B}^0D^0\overline{K}^0)<6.9\times 10^5`$. We also set the 90% CL upper limits for the $`V_{ub}`$ suppressed $`\overline{B}^0\overline{D}^{()0}\overline{K}^0`$ decays: $`(\overline{B}^0\overline{D}^0\overline{K}^0)<1.8\times 10^5`$ and $`(\overline{B}^0\overline{D}^0\overline{K}^0)<4.0\times 10^5`$.

We wish to thank the KEKB accelerator group for the excellent operation of the KEKB accelerator. We acknowledge support from the Ministry of Education, Culture, Sports, Science, and Technology of Japan and the Japan Society for the Promotion of Science; the Australian Research Council and the Australian Department of Industry, Science and Resources; the National Science Foundation of China under contract No. 10175071; the Department of Science and Technology of India; the BK21 program of the Ministry of Education of Korea and the CHEP SRC program of the Korea Science and Engineering Foundation; the Polish State Committee for Scientific Research under contract No. 2P03B 17017; the Ministry of Science and Technology of the Russian Federation; the Ministry of Education, Science and Sport of the Republic of Slovenia; the National Science Council and the Ministry of Education of Taiwan; and the U.S. Department of Energy.


text:
# Maximal p-norms of entanglement breaking channels

## Abstract

It shown that when one of the components of a product channel is entanglement breaking, the output state with maximal p-norm is always a product state. This result complements Shor’s theorem that both minimal entropy and Holevo capacity are additive for entanglement breaking channels. It is also shown how Shor’s results can be recovered from the p-norm results by considering their behavior for p close to one.

Holevo  introduced the following class of channels:

$`\mathrm{\Phi }(\rho )={\displaystyle \underset{k=1}{\overset{K}{}}}R_k\text{Tr}\left(X_k\rho \right)`$ (1)
where each $`R_k`$ is a density matrix and where the $`\{X_k\}`$ form a POVM, that is $`X_k0`$ and $`X_k=I`$. As Shor pointed out , channels of this form are entanglement breaking, meaning that the state $`(\mathrm{\Phi }I)(\rho _{12})`$ is separable for any bipartite state $`\rho _{12}`$. For this reason these channels are now known as entanglement breaking (EB) channels. Shor proved additivity of the minimal entropy and the Holevo capacity for EB channels , thereby settling the question of their classical information-carrying capacity.

The purpose of this note is to show that EB channels also satisfy another additivity–type property involving the maximal $`p`$-norm. This notion was introduced by Amosov, Holevo and Werner , and involves the following non-commutative version of the usual $`l_p`$ norm for $`p1`$:

$`A_p=\left(\text{Tr}|A|^p\right)^{1/p}`$ (2)
The maximal $`p`$-norm of a channel $`\mathrm{\Omega }`$ is defined to be

$`\nu _p(\mathrm{\Omega })=\underset{\rho }{sup}\mathrm{\Omega }(\rho )_p`$ (3)
where the $`sup`$ runs over density matrices in the domain of $`\mathrm{\Omega }`$.

###### Theorem 1

Let $`\mathrm{\Phi }`$ be an entanglement breaking channel, and let $`\mathrm{\Omega }`$ be an arbitrary channel. Then for any $`p1`$,

$`\nu _p(\mathrm{\Phi }\mathrm{\Omega })=\nu _p(\mathrm{\Phi })\nu _p(\mathrm{\Omega })`$ (4)
The proof of Theorem 1 relies on an intermediate bound which we state below as Lemma 2. To set up the notation, consider the action of the channel (1) on a bipartite state $`\rho _{12}`$:

$`(\mathrm{\Phi }I)(\rho _{12})={\displaystyle \underset{k=1}{\overset{K}{}}}R_k\text{Tr}_1[(X_kI)(\rho _{12})]`$ (5)
Define

$`x_k`$ $`=`$ $`\text{Tr}[(X_kI)(\rho _{12})]`$ (6)
$`G_k`$ $`=`$ $`x_k^1\text{Tr}_1[(X_kI)(\rho _{12})]`$
Then (5) reads

$`(\mathrm{\Phi }I)(\rho _{12})={\displaystyle \underset{k=1}{\overset{K}{}}}x_kR_kG_k`$ (7)
where now $`\{R_k,G_k\}`$ are all density matrices, and $`x_k0`$ with $`x_k=1`$. Also, writing $`\rho _1=\text{Tr}_2(\rho _{12})`$ for the reduced density matrix it follows from (7) that

$`\mathrm{\Phi }(\rho _1)={\displaystyle \underset{k=1}{\overset{K}{}}}x_kR_k`$ (8)
Define the following $`1\times K`$ block row vector:

$`R=\left(\begin{array}{ccc}(x_1R_1)^{1/2}& \mathrm{}& (x_KR_K)^{1/2}\end{array}\right)`$ (9)
Then $`R^{}`$ is a $`K\times 1`$ block column vector, and (8) can be rewritten as

$`\mathrm{\Phi }(\rho _1)=RR^{}`$ (10)
###### Lemma 2

For all $`p1`$,

$`\mathrm{Tr}\left((\mathrm{\Phi }I)(\rho _{12})\right)^p{\displaystyle \underset{k=1}{\overset{K}{}}}\mathrm{Tr}[(R^{}R)^p]_{kk}\mathrm{Tr}[(G_k)^p]`$ (11)
where $`[(R^{}R)^p]_{kk}`$ is the $`k^{\mathrm{th}}`$ diagonal block of the $`K\times K`$ block matrix $`(R^{}R)^p`$.

Proof of Theorem 1: let $`\rho _{12}=(I\mathrm{\Omega })(\tau _{12})`$ so that

$`(\mathrm{\Phi }I)(\rho _{12})=(\mathrm{\Phi }\mathrm{\Omega })(\tau _{12})`$ (12)
Then from (6) it follows that

$`G_k=\mathrm{\Omega }\left(x_k^1\text{Tr}_1[(X_kI)(\tau _{12})]\right)=\mathrm{\Omega }\left(G_k^{}\right)`$ (13)
where $`G_k^{}=\text{Tr}_1[(X_kI)(\tau _{12})]`$ is a density matrix. Therefore (3) implies that

$`\text{Tr}[(G_k)^p]\nu _p(\mathrm{\Omega })^p`$ (14)
Together with (11) and (12) this implies

$`\text{Tr}\left((\mathrm{\Phi }\mathrm{\Omega })(\tau _{12})\right)^p`$ $``$ $`\nu _p(\mathrm{\Omega })^p{\displaystyle \underset{k=1}{\overset{K}{}}}\text{Tr}[(R^{}R)^p]_{kk}`$
$`=`$ $`\nu _p(\mathrm{\Omega })^p\text{Tr}[(R^{}R)^p]`$
$`=`$ $`\nu _p(\mathrm{\Omega })^p\text{Tr}[(RR^{})^p]`$
$`=`$ $`\nu _p(\mathrm{\Omega })^p\text{Tr}[\mathrm{\Phi }(\rho _1)^p]`$
where we used the fact that the matrices $`R^{}R`$ and $`RR^{}`$ share the same nonzero spectrum (and where Tr changes its meaning several times). Using again the definition of maximal $`p`$-norm (3) we deduce

$`\text{Tr}\left((\mathrm{\Phi }\mathrm{\Omega })(\tau _{12})\right)^p\nu _p(\mathrm{\Omega })^p\nu _p(\mathrm{\Phi })^p`$ (16)
Since this bound holds for all $`\tau _{12}`$ it follows that

$`\nu _p(\mathrm{\Phi }\mathrm{\Omega })\nu _p(\mathrm{\Phi })\nu _p(\mathrm{\Omega })`$ (17)
and this implies the Theorem since the right side of (4) can be achieved with a product state. QED

Proof of Lemma 2: this is an application of the Lieb-Thirring inequality , which states that for positive matrices $`A`$ and $`B`$, and any $`p1`$,

$`\mathrm{Tr}\left(A^{1/2}BA^{1/2}\right)^p\mathrm{Tr}\left(A^{p/2}B^pA^{p/2}\right)=\mathrm{Tr}\left(A^pB^p\right)`$ (18)
If $`B0`$ and $`C`$ is a general (non-positive) matrix, then $`CBC^{}`$ has the same nonzero spectrum as the matrix $`(C^{}C)^{1/2}B(C^{}C)^{1/2}`$, so the Lieb-Thirring inequality also implies that in this case

$`\mathrm{Tr}\left(CBC^{}\right)^p\mathrm{Tr}\left((C^{}C)^pB^p\right)`$ (19)
Recall (7), and define

$`F_k`$ $`=`$ $`(x_kR_k)^{1/2}I`$ (20)
$`H_k`$ $`=`$ $`IG_k`$ (21)
Then (7) can be rewritten as

$`(\mathrm{\Phi }I)(\rho _{12})=\left(\begin{array}{ccc}F_1& \mathrm{}& F_K\end{array}\right)\left(\begin{array}{ccc}H_1& \mathrm{}& 0\\ \mathrm{}& \mathrm{}& \mathrm{}\\ 0& \mathrm{}& H_K\end{array}\right)\left(\begin{array}{c}F_1\\ \mathrm{}\\ F_K\end{array}\right)=FHF^{}`$ (22)
where $`F`$ is the $`1\times K`$ block row vector indicated, and $`H`$ is the $`K\times K`$ diagonal block matrix. Applying (19) gives

$`\text{Tr}\left((\mathrm{\Phi }I)(\rho _{12})\right)^p\text{Tr}\left((F^{}F)^pH^p\right)`$ (23)
Comparing with (9) shows that

$`(F^{}F)^p=(R^{}R)^pI,H_k^p=IG_k^p`$ (24)
and hence the result follows. QED

As a further comment we note that Shor’s results about additivity of minimal entropy and Holevo capacity  for EB channels can also be derived easily from Lemma 2. Taking the derivative of (11) at $`p=1`$ gives

$`S\left((\mathrm{\Phi }I)(\rho _{12})\right)S\left(\mathrm{\Phi }(\rho _1)\right)+{\displaystyle \underset{k=1}{\overset{K}{}}}x_kS(G_k)`$ (25)
Again letting $`\rho _{12}=(I\mathrm{\Omega })(\tau _{12})`$ and using (13) it follows that

$`S(G_k)=S\left(\mathrm{\Omega }(G_k^{})\right)`$ (26)
where $`G_k^{}`$ is a density matrix. Using the definition of minimal entropy

$`S_{\mathrm{min}}(\mathrm{\Omega })=\underset{\rho }{inf}S\left(\mathrm{\Omega }(\rho )\right)`$ (27)
it follows from (25) that

$`S_{\mathrm{min}}(\mathrm{\Phi }\mathrm{\Omega })S\left(\mathrm{\Phi }(\rho _1)\right)+{\displaystyle \underset{k=1}{\overset{K}{}}}x_kS_{\mathrm{min}}(\mathrm{\Omega })S_{\mathrm{min}}(\mathrm{\Phi })+S_{\mathrm{min}}(\mathrm{\Omega }),`$ (28)
which immediately implies the additivity of $`S_{\mathrm{min}}`$.

The additivity of Holevo capacity also follows easily from (25). It is convenient to first introduce a new quantity, the minimal average entropy of an output ensemble from the channel, for a fixed average input state $`\rho `$:

$`S_{\mathrm{av}}(\mathrm{\Omega };\rho )=\underset{\{p_k,\rho _k\}}{inf}[{\displaystyle \underset{k}{}}p_kS\left(\mathrm{\Omega }(\rho _k)\right):{\displaystyle }p_k\rho _k=\rho ]`$ (29)
As Matsumoto et al point out , the Holevo capacity of a channel $`\mathrm{\Omega }`$ can be expressed in terms of this average output entropy:

$`\chi ^{}(\mathrm{\Omega })=\underset{\rho }{sup}\left[S\left(\mathrm{\Omega }(\rho )\right)S_{\mathrm{av}}(\mathrm{\Omega };\rho )\right]`$ (30)
###### Lemma 3

Let $`\mathrm{\Phi }`$ be an entanglement breaking channel, and let $`\mathrm{\Omega }`$ be an arbitrary channel. Then for any bipartite state $`\tau _{12}`$,

$`S_{\mathrm{av}}(\mathrm{\Phi }\mathrm{\Omega };\tau _{12})S_{\mathrm{av}}(\mathrm{\Phi };\tau _1)+S_{\mathrm{av}}(\mathrm{\Omega };\tau _2)`$ (31)
Lemma 3 follows easily from (25), by taking the average input state to be $`\tau _{12}=p_k\tau _{12}^{}{}_{}{}^{(k)}`$ and applying the bound to each term in the sum

$`{\displaystyle \underset{k}{}}p_kS\left((\mathrm{\Phi }\mathrm{\Omega })(\tau _{12}^{(k)})\right)`$ (32)
Then combining (31) and (30) with the subadditivity bound

$`S\left(\mathrm{\Phi }\mathrm{\Omega }(\tau _{12})\right)S\left(\mathrm{\Phi }(\tau _1)\right)+S\left(\mathrm{\Omega }(\tau _2)\right)`$ (33)
immediately implies that

$`\chi ^{}(\mathrm{\Phi }\mathrm{\Omega })\chi ^{}(\mathrm{\Phi })+\chi ^{}(\mathrm{\Omega }),`$ (34)
which establishes the additivity result for $`\chi ^{}`$.

Acknowledgements This work was partially supported by National Science Foundation Grant DMS–0101205. Part of this work was completed at a workshop hosted by the Mathematical Sciences Research Institute, and the author is grateful to the workshop organisers and the Institute for the invitation to participate.