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# External losses in photoemission from strongly correlated quasi two-dimensional solids

## I Introduction

Photoemission spectroscopy (PES) is an important tool to understand the electronic structure of strongly correlated quasi two-dimensional systems like high $`T_c`$ superconductors. Most theoretical work concentrates on two dimensional model systems, and when the theoretical results are compared with PES the three-dimensionality of the actual experimental samples is only schematically, if at all, taken into account. Further almost all discussions are based on the sudden approximation (SA), and do not consider extrinsic losses and interference effects. For recent work on strongly correlated systems beyond SA we refer to Refs. , ,, .

We define SA as the bulk one-electron spectral function augmented with dipole matrix elements. This approximation is exact in the high energy limit for isolated systems like atoms and molecules. For solids, where the electrons come from a surface region and the mean free path is an important feature, SA is never valid, not even at high energies. Here the correct high energy limit is a convolution of the sudden approximation and the loss function (SA\*LF). SA is particularly valuable when we only look for peak positions such as quasi-particle energies (e g for bandstructure mapping). There are indications that also quasi-particle lineshapes are well represented.  When it comes to spectral properties over a more extended energy region, which is important for e g strongly correlated systems, SA can no longer be relied on. For core level photoemission from weakly correlated systems like metals and valence semiconductors SA\*LF correctly describes the satellite intensities only in the keV region, while the asymmetric quasi-particle line shape (in metals) is given correctly by SA already at low energies . For localized strongly correlated systems SA is reached rather quickly, say at 5-10 eV above threshold.

We analyze the three dimensional dielectric response of a stack of strongly correlated 2D sheets in the $`(x,y)`$ plane, embedded in a 3D background. We then assume, as expressed in Eq. 49, that the response to the total electrostatic potential is given by a sum of a 3D part and a 2D part. With the 3D part depending only on the coordinate difference in 3D, and the 2D part on the difference in 2D, the dielectric function is obtained on a closed form. This closed form allows us to find an approximate relation between the electron energy loss function and the dynamically screened potential $`W`$. The relation is only approximate since energy loss is related to the diagonal part (in $`𝐪`$-space) of the dielectric function, while we need the non-diagonal $`ImW(z,z^{},𝐐,\omega )`$ (or equivalently $`ImW(q_z,q_z^{},𝐐,\omega )`$) for the loss problem in photoemission. In PES we need to know $`\mathrm{Im}W(z,z^{},𝐐,\omega )`$ in the presence of a surface, while the loss data are obtained from a bulk sample. This calls for additional approximations. Our numerical evaluations concern Bi2212 and are based on a parametrization of the loss function given by Norman et al . We however include dispersion in the dielectric function, which makes the mean free path much longer. We use atomic units with $`\left|e\right|=\mathrm{}=m=1`$, and thus e g energies are in Hartrees (27.2 eV) and lengths in Bohr radii (0.529 A).

## II Mean free path.

For the interpretation of photoemission from the cuprates the value of the mean free path at energies of about 20 eV, where the experiments usually are done, is very important. In a recent paper by Norman et al  very short values of the order 2-3 A were obtained for Bi2212. Norman et al however neglected the $`𝐪`$ dependence in the loss function. In the electron gas case neglect of dispersion makes the mean free path about half the value with dispersion. When we introduce dispersion for Bi2212 we find an even larger effect on the mean free path.

Norman et al used a parametrization of the energy loss data on $`Bi_2Sr_2CaCu_2O_{8\text{ }}`$ (Bi2212) obtained by Nücker et al ,

$$Im\frac{1}{\epsilon \left(\omega \right)}=\underset{i=1}{\overset{3}{}}c_i\frac{\omega \mathrm{\Gamma }_i\omega _i^2}{\left(\omega ^2\omega _i^2\right)^2+\omega ^2\mathrm{\Gamma }_i^2}$$
(1)
with parameters (energies in eV) given below

$`\begin{array}{cccc}i& c_i& \omega _i& \mathrm{\Gamma }_i\\ 1& 0.164& 1.1& 0.7\\ 2& 0.476& 18.5& 13.6\\ 3& 0.345& 32.8& 17.0\end{array}`$

The first peak at about $`1eV`$ is associated with 2D plasmon excitations, while the large double peak comes from essentially 3D excitations since it is similar to what is observed in Cu metal (c f Ref. ). The linear rise for small $`\omega `$ comes from acoustic plasmons (due to the coupling of the 2D plasmons in the different layers), and also to some extent from electron-hole excitations. Phonons and other low energy excitations cannot be seen in Nücker et al’s data since the broadening is too large (150 meV).

For an electron gas we have the well-known relation between the mean free path $`\lambda _{3D}\left(\epsilon _k\right)`$ and the inverse dielectric function $`Im\epsilon ^1(q,\omega )`$,

$$\frac{1}{\lambda _{3D}\left(\epsilon _k\right)}=\frac{2}{\pi k^2}_0^{\mathrm{}}\frac{dq}{q}_0^{\omega _{\mathrm{max}}}Im\left[\frac{1}{\epsilon (q,\omega )}\right]d\omega ,$$
(2)
with

$`\epsilon _k=k^2/2,\omega _{\mathrm{max}}=\mathrm{min}(kqq^2/2,k^2/2k_F^2/2).`$

In a solid at lower energies we should use Bloch functions and not plane waves for the scattered electron. However calculations by Campillo et al  show that for copper use of plane waves but with a full bandstructure dielectric function is a reasonable approximation. In our calculations we use Eq. 2 for the two last terms in the Norman et al parametrization. Following Ritchie and Howie  and many other authors (cf eg ref.) we introduce dispersion by replacing $`\omega _i`$ and $`c_i`$ in Eq. 1 by $`\omega _i(q)`$ and $`c_i(q)`$,

$`\omega _i(q)=\omega _i+{\displaystyle \frac{q^2}{2}},c_i(q)={\displaystyle \frac{c_i\omega _i^2}{\omega _i^2(q)}},i=2,3.`$

We have put $`k_F=0`$ for simplicity, which gives a slight underestimate of the mean free path.

The expression for the mean free path in a layered material is

$`{\displaystyle \frac{1}{\lambda _{2D}\left(𝐤\right)}}`$ $`=`$ $`{\displaystyle \frac{1}{\pi ^2k}}{\displaystyle _{\mathrm{}}^{\mathrm{}}}𝑑q_z{\displaystyle _0^{\mathrm{}}}{\displaystyle \frac{QdQ}{q_z^2+Q^2}}{\displaystyle _0^{2\pi }}𝑑\varphi \theta \left(\epsilon _{𝐤𝐪}\mu \right)`$
$`\times Im{\displaystyle \frac{1}{\epsilon (Q;\omega )}},`$
where $`k_z`$ and $`𝐊`$ etc are components perpendicular and parallel to the layers, $`𝐤=(k_z,𝐊)`$, $`k=\left|𝐤\right|`$, $`K=\left|𝐊\right|`$ etc, and

$`\omega =\epsilon _𝐤\epsilon _{𝐤𝐪}=k_zq_zq_z^2/2Q^2/2+KQ\mathrm{cos}\varphi .`$

For simplicity we have taken free electron energies. Further considering propagation perpendicular to the layers we have $`K=0`$, and no dependence on the angle $`\varphi `$ between $`𝐊`$ and $`𝐐`$,

$`{\displaystyle \frac{1}{\lambda _{2D}\left(k_z\right)}}`$ $`=`$ $`{\displaystyle \frac{2}{\pi k}}{\displaystyle _0^k}𝑑Q{\displaystyle _{q_{\mathrm{min}}}^{q_{\mathrm{max}}}}{\displaystyle \frac{Qdq_z}{q_z^2+Q^2}}`$ (4)
$`\times Im{\displaystyle \frac{1}{\epsilon (Q;k_zq_zq_z^2/2Q^2/2)}},`$
$`q_{\mathrm{min}}=k\sqrt{k^2Q^2},q_{\mathrm{max}}=k+\sqrt{k^2Q^2}.`$

In ref. there is a detailed discussion of the 1 eV feature (the first peak). It has a $`𝐐^2`$ dispersion which is a signature of coupled particle-holes (plasmons). They also estimate the coefficient theoretically with reasonable results. From Nücker et al  it is clear that the first peak, besides dispersing as $`Q^2`$, quickly broadens when $`Q`$ increases. For the first term in Eq. 1 we use

$`\omega _1(Q)=\omega _1+\alpha Q^2,\mathrm{\Gamma }_1\left(Q\right)=\mathrm{\Gamma }_1\left(1+{\displaystyle \frac{Q^2}{Q_0^2}}\right),`$

$`c_1\left(Q\right)={\displaystyle \frac{c_1\omega _1^2}{\omega _1^2(Q)}},Q_0=0.13au\text{}\alpha =0.6.`$

We have put $`\mu =0`$. With a finite $`\mu `$, and thus a finite $`k_F`$ we should replace $`\sqrt{k^2Q^2}`$ with $`\sqrt{k_F^2Q^2}`$ for $`Q<k_F`$ in the limits above. Such a replacement makes $`1/\lambda _{2D}`$ smaller and our approximation thus again slightly underestimates the mean free path.

In Fig. 1 we show results for the inverse mean free paths for the 2D and 3D contributions. It is remarkable that the 2D effects, while peaked at 1.5 eV, extend quite far, out to some 30 eV. The 3D contribution starts dominating at about 10 eV. The mean free path $`\lambda `$, given by $`1/\lambda =1/\lambda _{2D}+1/\lambda _{3D}`$, is shown in Fig. 2. The maximum in $`1/\lambda _{3D}`$ is reached at about 100 eV, where the mean free path has its minimum of some 5 A. It seems to be a universal feature that the minimum mean free path is about 5 A at an energy about 3-4 times the energy where the loss processes are strongest, as can be seen from tabulations of loss functions  and mean free paths.  The qualitative behavior of the 2D and 3D contributions in Fig. 1 are similar to what has been obtained in RPA calculations for the layered electron gas.  We remark that Norman et al besides the inverse mean free path also calculated the background in PES in the traditional way from the extrinsic losses only, following the common convention to take the background as zero at the bottom of the main band. If we do a similar background calculation the results are very close to the Norman et al’s since in such a calculation only the shape and not the strength of the loss function enters. We emphasize that in our treatment of PES later in this paper we include besides the extrinsic losses also the intrinsic ones and the interference terms, which gives a radically different result for small energy losses.

## III Photoemission

We are interested in photoemission from the $`CuO`$ layers. The layers are regarded as localized systems embedded in a 3D environment. The crystal surface is taken to be parallel with the layers and in the $`(x,y)`$ plane. We take the electrons in the 2D layers as separate from the other electrons, and write the state vectors for the initial and final states as

$$|N_B|N_{2D},|N_B^{},s_1|N_{2D}1,s_2|𝐤.$$
(5)
Here $`|N_{2D}`$ is the state vector for the electrons in one particular layer at a distance $`z_0`$ ($`z_0>0`$) from the surface (the one from which the photoelectron comes), and $`|N_B`$ the state vector for the remaining (bulk) electrons which move in 3D. $`|N_{2D}1,s_2`$ is an excited state $`s_2`$ of the particular layer, and $`|N_B^{},s_1`$ an excited state $`s_1`$ of the bulk electrons. The star indicates that these electrons move in the presence of a localized hole at $`𝐫=(\mathrm{𝟎},z_0)`$, and thus is an eigenfunction of a different Hamiltonian than that for $`|N_B`$. Finally $`|𝐤`$ is the photo electron state. One may argue that the hole should be extended over the 2D layer rather than sit in one point. However even in weakly correlated solids correlation effects give rise to satellites corresponding rather to the removal of the electron from a point than from an extended region.  For the strongly correlated systems considered here the band is quite narrow and thus the atomic functions building the Bloch functions have small overlaps, which makes our approximation of a localized hole even better. We consider processes when the photo electron energy is high enough that we have reached the sudden limit as far as the excited layer is concerned (about 10 eV according to Ref. ).

The expression for the PES transition amplitude then becomes

$`\tau (𝐤,s_1,s_2)`$ $`=`$ $`{\displaystyle \underset{i}{}}𝐤|N_B^{},s_1|N_{2D}1,s_2|`$ (7)
$`\times \left[1+V{\displaystyle \frac{1}{EH}}\right]c_i|N_{2D}|N_B\mathrm{\Delta }|i,`$
where $`|i`$ and $`|𝐤`$ are one-electron states. The state $`|i=|𝐊_i|\varphi _0`$ is the product of a 2D Bloch state $`|𝐊_i`$ with momentum $`𝐊_i`$, and the bound state $`\varphi _0\left(z\right)`$ for the motion in the $`z`$ direction, which only will enter as $`\left|\varphi _0\left(z\right)\right|^2=w\left(z\right)`$. The operator $`c_i`$ destroys an electron in state ”$`i`$”, and $`c_i|N_{2D}`$ is regarded as a localized state concerning its influence on the 3D states. The optical transition operator is $`\mathrm{\Delta }`$, and $`V`$ is the potential for the interaction between the photo electron and the solid, the potential that causes external losses. Since $`V`$ contains both operators acting on the photo electron and on the solid the expectation value $`N_B^{},s_1|..V..|N_B`$ is a one-electron operator acting on photo electron states. The state $`\mathrm{\Delta }|i`$ generated by optical excitation is considered a photo electron state. $`H`$ is the full Hamiltonian including $`V`$, and $`E`$ is the total energy

$`E`$ $`=`$ $`E\left(N_{2D}\right)+E\left(N_B\right)+\omega _{phot}`$ (8)
$`=`$ $`E(N_B^{},s_1)+E(N_{2D}1,s_2)+\epsilon _𝐤,`$ (9)
where $`\omega _{phot}`$ is the photon energy and $`\epsilon _𝐤=𝐤^2/2`$ the photo electron energy. The photocurrent is proportional to

$`J_𝐤\left(\omega _{phot}\right){\displaystyle \underset{s_1s_2}{}}\left|\tau (𝐤,s_1,s_2)\right|^2\delta \left(\omega _{phot}+E_{s_2}\omega _{s_1}\epsilon _𝐤\right),`$

with

$`\omega _{s_1}=E(N_B^{},s_1)E\left(N_B\right),`$

$`E_{s_2}=E\left(N_{2D}\right)E(N_{2D}1,s_2).`$

For the Hamiltonian $`H`$ we take,

$`H=H_{2D}+H_{QB}+h+V,`$

where $`H_{2D}`$ describes the pertinent 2D layer, $`H_{QB}`$ the 3D electrons in a quasi-boson representation, $`h`$ (a one-electron operator) the photo electron, and $`V`$ the interaction between the photo electron and the 3D system (the interaction with the 2D system is neglected since we assume the sudden limit to apply here). Explicitly we have,

$`H_{QB}={\displaystyle \underset{s}{}}\omega _sa_s^{}a_sV_hP_h,V_h={\displaystyle \underset{s}{}}V_h^s\left(a_s+a_s^{}\right),`$

$`V={\displaystyle \underset{s\mathrm{𝐤𝐤}^{}}{}}V_{\mathrm{𝐤𝐤}^{}}^sc_𝐤^{}c_𝐤^{}\left(a_s+a_s^{}\right),V_{\mathrm{𝐤𝐤}^{}}^s=𝐤\left|V^s\right|𝐤^{},`$

$`V_h^s=V^s(\mathrm{𝟎},z_0).`$

$`P_h`$ is a projection operator which gives 1 for states with a hole in the 2D system, and 0 otherwise, and $`V_h`$ is the potential from the hole in the 2D system. The functions $`V^s\left(𝐫\right)`$ are fluctuation potentials, discussed at length in Refs.  and .

Say that we somehow can calculate the photo current $`J_𝐤^{2D}(z_0,\omega _{phot})`$ from one isolated two-dimensional layer at a distance $`z_0`$ from the surface, and want to estimate the current from this layer when a set of such layers together with additional electrons of 3D character form a three dimensional crystal. We have to account for the shake up in the 3D surrounding of the layer as well as the losses the photo electron can have on its way out to the surface. In Appendix A we show that the photocurrent then can be written as a convolution between the 2D current $`J_𝐤^{2D}(z_0,\omega )`$ and an effective broadening function $`P_𝐤(z_0,\omega )`$ (Eqs 35 and 37),

$$J_𝐤(z_0,\omega _{phot})=J_𝐤^{2D}(z_0,\omega ^{})P_𝐤(z_0,\omega _{phot}\omega ^{})𝑑\omega ^{}.$$
(10)
A delta function peak $`\delta \left(\omega \epsilon _0\epsilon _𝐤\right)`$ in $`J_𝐤^{2D}(z_0,\omega )`$ will hence give a contribution $`P_𝐤(z_0,\omega _{phot}\epsilon _0\epsilon _𝐤)`$ to the photocurrent. In core electron photoemission we have a similar expression with $`J_𝐤^{2D}(z_0,\omega )`$ replaced by the expression for the current from a core level in an isolated ion (essentially a delta-function).

The common EDC experiment gives the current for fixed photon energy $`\omega _{phot}`$ as a function of the electron energy $`\epsilon _𝐤`$ for a given direction of $`𝐤`$ (or $`𝐊`$, where $`𝐤=k_z\widehat{z}+𝐊`$). We are thus interested in $`P_𝐤(z_0,\omega _{phot}\epsilon _0\epsilon _𝐤)`$ as function of $`\epsilon _𝐤`$ in the range $`\omega _{phot}\epsilon _0>\epsilon _𝐤>0`$. Since $`P_𝐤(z_0,\omega )`$ varies fairly slowly with $`𝐤`$ for fixed $`\omega `$, $`P_𝐤(z_0,\omega )`$ as function of $`\omega `$ for fixed $`𝐤`$ describes the photo emission (in a limited energy range). We will mainly discuss the properties of $`P_𝐤(z_0,\omega )`$ as function of $`\omega `$ for fixed $`𝐤`$.

The effective broadening function to second order in $`V^s`$ is found to be (Appendix A),

$$P_𝐤(z_0,\omega )=e^{z_0/\lambda a}\left[\delta \left(\omega \right)+\frac{\alpha (𝐤,z_0;\omega )}{\omega }\right],$$
(11)
where

$`{\displaystyle \frac{\alpha (𝐤,z_0;\omega )}{\omega }}`$ $`=`$ $`{\displaystyle \underset{s}{}}\left|{\displaystyle _0^{z_0}}f(𝐤,𝐐,\omega ,z_0;z)V(q_z,𝐐,z)𝑑z\right|^2`$ (13)
$`\times \delta \left(\omega \omega _s\right),`$
$$f(𝐤,𝐐,\omega ,z_0;z)=\frac{\delta \left(zz_0\right)}{\omega }+\frac{e^{i\left(\kappa \stackrel{~}{k}_z\right)z_0}}{i\kappa }e^{i\stackrel{~}{k}_zz}e^{i\kappa z}.$$
(14)
This expression is the same as in Eqs. 26, 27 for the core electron current in Ref. . The function $`V(q_z,𝐐,z)`$ in Eq. 13 is the fluctuation potential giving the coupling between the photo electron and a density fluctuation $`s=(q_z,𝐐)`$ with energy $`\omega _s`$. In $`f\left(z\right)`$ the first term gives the intrinsic or shake up contribution to the amplitude, while the second term gives the contribution from losses when the electron propagates from the layer at $`z_0>0`$ to the surface at $`z=0`$. The quantities $`\kappa `$ and $`\stackrel{~}{k}_z`$ are the (complex) momenta in the $`z`$ direction of the photo electron when inside the solid before and after it excited the density fluctuation $`s`$ having parallel momentum $`𝐐`$. The photo electron momentum outside the solid is $`k_z\widehat{z}+𝐊`$ and its energy $`\epsilon _𝐤=\left(k_z^2+𝐊^2\right)/2`$. Further $`V_0`$ is the (negative) inner potential, and $`\mathrm{\Gamma }_1`$ and $`\mathrm{\Gamma }_2`$ are the dampings before and after emitting the excitation $`s`$. It is easy to derive expressions where the plane waves $`e^{ikz}`$ and $`e^{i\kappa z}`$ are replaced by (damped) Bloch functions, and doable to find expressions where the bandstructure also is present in the lateral motion.

Since $`P_𝐤\left(\omega \right)`$ is quadratic in the fluctuation potentials $`V^s`$, we can relate it to the dynamically screened potential $`W`$. For the imaginary part of $`W`$ we have (c f Eq. 49 in Ref. ),

$`ImW(z,z^{};𝐑,𝐑^{};\omega )=\pi {\displaystyle \underset{s}{}}V^s(𝐫)V^s(𝐫^{})\delta (\omega \omega _s).`$

With $`V^s(𝐫)=e^{i\mathrm{𝐐𝐑}}V(q_z,𝐐,z)`$

$`ImW(z,z^{};𝐐;\omega )`$ $`=`$ $`\pi A{\displaystyle \underset{q_z}{}}V(q_z,𝐐,z)V(q_z,𝐐,z^{})`$
$`\times \delta (\omega \omega _s),`$
where $`A`$ is the normalization area of the planes. In an exact treatment the $`V(q_z,𝐐,z)`$ can be chosen real, and we see that $`ImW(z,z^{};𝐐;\omega )`$ is symmetric in $`z`$ and $`z^{}`$. Comparison with Eqs. 11 and 13 shows that

$`{\displaystyle \frac{\alpha (𝐤,z_0;\omega )}{\omega }}`$ $`=`$ $`{\displaystyle \frac{1}{\pi A}}{\displaystyle \underset{𝐐}{}}{\displaystyle _0^{z_0}}f(𝐤,𝐐,\omega ,z_0;z)`$
$`\times ImW(z,z^{};𝐐;\omega )f(𝐤,𝐐,\omega ,z_0;z^{})^{}dzdz^{}.`$
To simplify the calculations we relate $`ImW`$ to the measured loss function. The loss function however is connected with losses in the bulk, and we also have to find an approximate relation between $`ImW^{bulk}`$ and $`ImW^{surf}`$. This was done in Ref.  by using the Inglesfield simplified expression for the fluctuation potential,

$`ImW_{3D}^{surf}(z,z^{},𝐐,\omega )`$ $`=`$ $`{\displaystyle \frac{1}{2\pi }}{\displaystyle _0^{\mathrm{}}}F(q_z,Q,z)F(q_z,Q,z^{})`$
$`\times ImW_{3D}^{bulk}(q_z,𝐐,\omega )dq_z,`$
where

$`F(q_z,Q,z)=2\left[\mathrm{cos}\left(q_zz+\varphi _𝐪\right)\mathrm{cos}\varphi _𝐪e^{Qz}\right]\theta \left(z\right),`$

$`\varphi _𝐪=\mathrm{arctan}{\displaystyle \frac{q_z}{Q}}.`$

This means that for the strength of the coupling we keep the bulk expression, while for the spacial part we have a bulk function (here plane wave) which is modified to be zero at the surface. The relation to the loss function is

$`ImW_{3D}^{bulk}(q_z,𝐐,\omega )=v(q_z,Q)Im{\displaystyle \frac{1}{\epsilon ^{3D}(q_z;𝐐;\omega )}}.`$

For 2D excitations we can do a similar modification of the bulk fluctuation potential to make it zero at the surface. When we take $`w\left(q_z\right)=1`$ we have (see Appendix B)

$`ImW_{2D}^{surf}(z,z^{};𝐐;\omega )`$
$`=`$ $`{\displaystyle \frac{1}{2\pi }}{\displaystyle _0^{\pi /c}}V^r(q_z,𝐐,zz_0)V^r(q_z,𝐐,z^{}z_0)`$
$`\times Im{\displaystyle \frac{\chi _0(q_z;𝐐;\omega )}{c}}dq_z`$
for the contribution from the layer at $`z_0`$, where $`Im\chi (q;𝐐;\omega )`$ is related to the loss function by

$`Im{\displaystyle \frac{\chi _0(q_z;𝐐;\omega )}{c}}={\displaystyle \frac{1}{2v(q_z,Q)}}Im{\displaystyle \frac{1}{\epsilon ^{2D}(q_z;𝐐;\omega )}},`$

and $`V^r(q_z,𝐐,z)`$ is the fluctuation potential,

$$V^r(q_z,𝐐,z)=2Re\left[V^p(q_z,Q;z)\mathrm{exp}\left(iq_zz+i\varphi \left(z_0\right)\right)\right].$$
(15)
Here $`V^p(q_z,Q;z)`$ is a well-known periodic potential ($`V^p=\mathrm{exp}\left(iq_zz\right)V`$, with $`V`$ defined in Eq. 48)

$`V^p(q_z,Q;z)`$ $`=`$ $`{\displaystyle \underset{G}{}}v(q_z+G,Q)w\left(q_z+G\right)e^{iGz}`$ (16)
$`=`$ $`{\displaystyle \frac{2\pi ce^{iq_zz}}{Q}}{\displaystyle \frac{\mathrm{sinh}Q\left(cz\right)+e^{iq_zc}\mathrm{sinh}Qz}{\mathrm{cosh}Qc\mathrm{cos}q_zc}}.`$ (17)
The explicit expression follows when the form factor $`w\left(q_z\right)`$ (c f Appendix B) is taken as $`1`$, and is valid only for $`0<z<c`$. The phase $`\varphi \left(z_0\right)`$ in Eq. 15 is chosen to make $`V^r`$ zero at the surface, $`V^r(q_z,𝐐,z_0)=0`$.

In Fig. 3 we plot $`ReV^p\left(z\right)`$ and $`ImV^p\left(z\right)`$ for some typical values of $`q_z`$ and $`Q`$, and in Fig 4 we show $`V^r\left(z\right)`$ for the same parameter values. The sharp peak with a singular derivative in $`ReV^p\left(z\right)`$ at $`z=0`$ is smoothed if we take $`w\left(q\right)1`$. For a typical binding energy of 3 eV and an exponential wave function, we have $`w\left(q_z\right)=a^2/\left(a^2+q_z^2\right)`$, with $`a=0.9`$. Typical values of $`q_z`$ and $`Q`$ are $`\pi /c`$ and $`\pi /a`$. The lattice parameters for $`Bi2212`$ are $`c=29.1`$ and $`a=10.22`$ which makes $`\pi /c=0.11`$ and $`\pi /a=0.31`$. We can also compare with the cut-off parameter for the collective excitations in $`Bi2212`$ discussed in the section on mean free path, $`Q_0=0.13`$. Thus $`a`$ is substantially larger than $`q`$ and $`Q`$, and it is hence reasonable to take $`w\left(q_z\right)=1`$. We note that the values of $`ReV^r\left(z\right)`$ at the first two Cu layers are substantially smaller than the maximum value of $`Re2V^p\left(z\right)`$. An approximation with bulk potentials cut at the surface clearly can give very large and spurious effects unless we go to so extremely high energies that the mean free path becomes much larger than the lattice parameter $`c`$.

When there are no low energy excitations, like for an insulator or for a metal when the electron-hole excitations are neglected and only the plasmons are kept, the overlap between the initial ground state and the completely relaxed ground state in the presence of a localized hole potential is finite. In a quasi-boson treatment we have

$`\left|N_B^{},0|N_B,0\right|^2=e^a,a={\displaystyle \underset{s}{}}\left|{\displaystyle \frac{V^s\left(z_0\right)}{\omega _s}}\right|^2.`$

A partial summation of the perturbation expansion in $`V^s`$ (or a cumulant expansion) gives ,

$$P_𝐤(z_0,\omega )=\frac{dt}{2\pi }e^{i\omega t}\mathrm{exp}\left(\alpha (𝐤,z_0;\omega ^{})\frac{e^{i\omega ^{}t}1}{\omega ^{}}𝑑\omega ^{}\right).$$
(18)
This expression correctly reproduces the edge singularity, $`1/\omega ^{1\alpha (𝐤,z_0;0)}`$, and also gives the second order satellite term in Eq. 11. In the high energy limit and the plasmon pole approximation (the electron-hole part is then not included) it can be shown analytically that ,

$$\frac{\alpha (𝐤,z_0;\omega )}{\omega }𝑑\omega =a+z_0/\lambda ,$$
(19)
and Eq. 18 thus also gives the correct prefactor in this limit.

With an electron-hole continuum, Eq. 19 no longer can hold since the integral diverges. We then split $`\alpha (𝐤,\omega _{phot};\omega )`$ in a 2D part from the excitations in the layers, and a 3D part from the remaining excitations, $`\alpha =\alpha _{2D}+\alpha _{3D}`$. The 3D contributions in Eq. 1 have been smoothly deformed to be zero for $`\omega <\omega _{th}=0.1`$ since the metallic excitations come from the layers. To give a good representation of the experimental loss function this deformation should be compensated by a small increase in the 2D term, but this is a minor effect which we have omitted. Now the integral $`_{\omega _{th}}^{\mathrm{}}𝑑\omega \alpha _{3D}(𝐤,\omega _{phot};\omega )/\omega `$ converges, and we have checked numerically that in the high energy limit

$$_{\omega _{th}}^{\mathrm{}}\frac{\alpha _{3D}(𝐤,z_0;\omega )}{\omega }𝑑\omega =a_{3D}^{intr}+z_0/\lambda ,$$
(20)
where $`a_{3D}^{intr}`$ contains only the intrinsic part,

$`a_{3D}^{intr}={\displaystyle _{\omega _{th}}^{\mathrm{}}}{\displaystyle \underset{s}{}}\left|V_{3D}^s\left(z_0\right)\right|^2\delta \left(\omega \omega _s\right){\displaystyle \frac{d\omega }{\omega ^2}}.`$

The approach to the high energy limit is quite slow (of the order of keV), and in our estimates for Bi2212 we adopt the expression

$`P_𝐤\left(\omega \right)`$ $`=`$ $`e^{z_0/\lambda a_{3D}^{intr}}{\displaystyle \frac{dt}{2\pi }e^{i\omega t}}`$ (23)
$`\times \mathrm{exp}[{\displaystyle _0^{\mathrm{}}}\alpha _{2D}(𝐤,z_0;\omega ^{}){\displaystyle \frac{e^{i\omega ^{}t}1}{\omega ^{}}}d\omega ^{}`$
$`+{\displaystyle _{\omega _{th}}^{\mathrm{}}}\alpha _{3D}(𝐤,z_0;\omega ^{}){\displaystyle \frac{e^{i\omega ^{}t}}{\omega ^{}}}d\omega ^{}].`$
Eq. 23 guarantees the correct dependence on the distance $`z_0`$ to the layer. While $`\mathrm{exp}\left(a_{3D}^{intr}\right)`$ may not give an accurate scale factor, this is of minor importance since it does not affect the ratio between the threshold peak and the satellite structure. The $`\alpha _{3D}^{intr}`$ values depend only weakly on $`z_0`$, and for the first four layers the values are $`0.243,\mathrm{\hspace{0.33em}0.252},\mathrm{\hspace{0.33em}0.260},`$ and $`0.261`$. Collecting our results we have

$`\alpha _{2D}(𝐤,z_0;\omega )`$ $`=`$ $`{\displaystyle \frac{\omega }{\pi \left(2\pi \right)^3}}{\displaystyle _0^{\pi /c}}𝑑q_z{\displaystyle 𝑑𝐐}`$ (24)
$`\times `$ $`\left|{\displaystyle _0^{z_0}}f(z)V^r(q_z,𝐐,z)𝑑z\right|^2Im\chi (q_z,𝐐,\omega ),`$ (25)
$`\alpha _{3D}(𝐤,z_0;\omega )`$ $`=`$ $`{\displaystyle \frac{\omega }{\pi \left(2\pi \right)^3}}{\displaystyle _0^{\mathrm{}}}𝑑q_z{\displaystyle 𝑑𝐐}`$ (26)
$`\times `$ $`\left|{\displaystyle _0^{z_0}}f(z)F(q_z,Q,z)𝑑z\right|^2ImW_b(q_z,𝐐,\omega ).`$ (27)
In Fig. 5 we plot results for different contributions to the $`\alpha `$ functions in Eq. 23. The general shape of the $`\alpha _{2D}\left(\omega \right)`$ functions is similar to the electron gas case with a flat portion for small $`\omega `$ followed by a plasmon peak (c f Ref. , pp 663-667). However the magnitudes are different, $`\alpha _{2D}\left(0\right)`$ is fairly large ($`0.250.30`$) compared to metals while the plasmon peak is much smaller and broader. When we change the parametrization to make the 3D terms start at $`0.1au`$ the $`\alpha _{2D}\left(0\right)`$ values will increase by some $`10\%`$. The $`\alpha _{2D}`$ functions have only a weak dependence on photon energy, while the $`\alpha _{3D}`$ curves have a much larger dependence. All curves in Fig. 5 are for the same photon energy of $`1au.`$

The left part of Fig. 6 shows the dominance of the intrinsic contributions to $`\alpha _{2D}`$. As expected the contributions from the extrinsic terms are larger for the layers further away from the surface. The right part shows the approach towards the bulk value of the intrinsic contributions for $`\alpha _{2D}`$ and $`\alpha _{3D}`$. This approach is considerably slower in the 2D case as might be expected from the behavior of the fluctuation potentials (c f Fig. 4). Comparing the intrinsic $`\alpha _{3D}`$ in Fig. 6 with the full $`\alpha _{3D}`$ in Fig. 5, we see that in the 3D case the extrinsic effects dominate. The difference $`\alpha _{3D}^{full}\alpha _{3D}^{intr}`$ is roughly proportional to $`z_0`$ which follows the trend in the high energy sum rule, Eq. 20. In Fig. 7 the contributions from $`P_k(z_0,\omega )`$ in Eq. 23 from the first four $`CuO`$ layers are shown. It is clear that most of the asymmetry comes from the layers in the first unit cell. The alpha function for the first copper layer is quite small (Fig. 6), but when the mean free path effects are taken into account, Fig. 7 shows that the broadening contributions from the first and second layers are comparable. Fig 7b shows an extended energy region to illustrate the relative importance of the 2D and 3D contributions. The integral effect of the 3D contributions is much larger, but the peaks in the loss function are smoothed out and the 3D contribution is featureless. At higher energies we of course also have contributions to the photo current from other states than the quasi 2D ones in the Copper layers discussed in this paper.

We now give a qualitative discussion of the effective broadening function $`P_𝐤\left(\omega \right)`$ in Eq. 23. Since the 2D and 3D contributions add in an exponent we can write $`P_𝐤\left(\omega \right)`$ as a convolution,

$`P_𝐤(z_0,\omega )=e^{z_0/\lambda a_{3D}^{intr}}{\displaystyle P_𝐤^{2D}\left(\omega \omega ^{}\right)P_𝐤^{3D}\left(\omega ^{}\right)𝑑\omega ^{}}.`$

For $`P_𝐤^{3D}`$ we make a Taylor expansion, and keep only the first term, $`P_𝐤^{3D}\left(\omega \right)=\delta \left(\omega \right)+\alpha _{3D}\left(\omega \right)/\omega `$. We have then omitted the multiple quasi-boson excitations starting at $`\omega =2\omega _{th}`$. Since $`P_𝐤^{2D}`$ is normalized to unity, and consists of a peak that is sharp compared to $`\alpha _{3D}`$, we can write

$`P_𝐤(z_0,\omega )e^{z_0/\lambda a_{3D}^{intr}}\left[P_𝐤^{2D}(z_0,\omega )+{\displaystyle \frac{\alpha _{3D}(𝐤,z_0;\omega )}{\omega }}\right].`$

To numerically evaluate $`P_𝐤^{2D}\left(\omega \right)`$ we used the integral equation $`\omega P_𝐤^{2D}\left(\omega \right)=_0^\omega 𝑑\omega ^{}\alpha _{2D}\left(\omega ^{}\right)P_𝐤^{2D}\left(\omega \omega ^{}\right)`$ which is easier then to evaluate the exponential expression in Eq. 23. If we approximate $`\alpha _{2D}\left(\omega \right)`$ by a rectangular function, $`\alpha _{2D}\left(\omega \right)=\alpha _0\theta \left(\omega _0\omega \right)`$, and broaden with a Lorentzian of width $`\mathrm{\Gamma }`$ $`\left(FWHM=2\mathrm{\Gamma }\right)`$, we have for $`\omega <\omega _0`$ the Doniach-Sunjic expression ,

$`P_𝐤^{2D}\left(\omega \right)=C\left(\alpha _0\right){\displaystyle \frac{\mathrm{cos}\left[\pi \alpha _0/2\left(1\alpha _0\right)\mathrm{arctan}\left(\omega /\mathrm{\Gamma }\right)\right]}{\left(1+\left(\omega /\mathrm{\Gamma }\right)^2\right)^{\left(1\alpha _0\right)/2}}},`$

$$C\left(\alpha _0\right)=\frac{e^{\gamma \alpha _0}}{\left(\alpha _01\right)!\omega _0^{\alpha _0}\mathrm{\Gamma }^{1\alpha _0}\mathrm{sin}\left[\pi \alpha _0\right]}$$
(28)
where $`\gamma =0.577`$ is the Euler constant. The coefficient $`C\left(\alpha _0\right)`$ in Eq. 28 was derived in Ref.  (see Eq. 162). For $`\omega >\omega _0`$ $`P_𝐤^{2D}\left(\omega \right)`$ only has a weak tail with less than 10% of the norm (for $`\alpha _0<0.4)`$. Let $`\omega _{\mathrm{max}}`$ be the $`\omega `$ value for which $`P_𝐤^{2D}\left(\omega \right)`$ has its maximum, and $`\omega _1`$ and $`\omega _2`$ the values where it takes half its maximum value. We define an asymmetry index $`\gamma _{as}\left(\alpha _0\right)=`$ $`\left(\omega _2\omega _{\mathrm{max}}\right)/\left(\omega _{\mathrm{max}}\omega _1\right)`$. An approximate expression for $`\gamma _{as}`$ is

$$\gamma _{as}\left(\alpha _0\right)=\frac{\omega _2\omega _{\mathrm{max}}}{\omega _{\mathrm{max}}\omega _1}=1+0.79\alpha _0+14.54\alpha _0^2.$$
(29)
$`P_𝐤^{2D}\left(\omega \right)`$ is the function that broadens a $`\delta `$-function peak in $`J_𝐤^{2D}\left(\omega \right)`$. If $`J_𝐤^{2D}\left(\omega \right)`$ has a Doniach-Sunjic singular shape the broadening with $`P_𝐤^{2D}\left(\omega \right)`$ still gives Eq. 28 but with an $`\alpha _0`$ that is the sum of the alphas in $`J_𝐤^{2D}`$ and in $`P_𝐤^{2D}\left(\omega \right)`$. This is so because the time transform of a power law singularity $`\omega ^{\left(1\alpha _0\right)}`$ is $`t^{\alpha _0}`$, and a convolution in frequency space is a product in time space.

The $`\alpha _{2D}`$ functions in Fig. 5 show clear peaks due to the plasmon excitations. The peaks are however not strong enough to give more than a small bump in the $`P_𝐤^{2D}`$ functions. This is illustrated in Fig. 8a which shows the full $`P_𝐤^{2D}`$ curve and the rectangular approximation in Eq. 28 using $`\alpha _0=0.255`$ and $`\omega _0=0.08au=2177meV`$. In Fig 8b the rectangular approximation is illustrated by taking out the singularity and plotting $`P_𝐤^{2D}\left(\omega \right)\omega ^{\left(1\alpha _{2D}\left(0\right)\right)}`$. The simple rectangular approximation without plasmon peak should be useful as a guide when other broadening effects are at work. In Fig. 9 we show the sum for the first four layers of the 2D contributions $`\mathrm{exp}\left(z_0/\lambda a_{3D}^{intr}\right)P_𝐤^{2D}\left(\omega \right)`$ broadened with different Lorentzians. The 3D terms are not included except for the (all important) mean free path factor. In the first three panels with a limited energy region (up to 500 meV) we have used the rectangular approximation for the different $`\alpha _{2D}`$ contributions. In the last panel with a larger energy range the full evaluation from Eq. 23 was done since it is superior to the rectangular model for energies above 0.5 eV (see Fig. 8). The numerical accuracy at the peak is however lower in the full calculation. Also the Lorentzians are shown to ease the estimate of the size of the asymmetries. It is clear that we have a sizeable line asymmetry, and also a long tail extending over several eV. The artificial step in the rectangular approximation at about 3 eV (Fig. 8) is of little consequence since the intensity is small at this energy. The asymmetry index is slightly dependent on the Lorentzian broadening $`\mathrm{\Gamma }`$ since we have summed contributions from different layers with different $`\alpha `$ values. The index is about $`2.6`$ which according to Eq. 29 corresponds to an effective $`\alpha `$ of about $`0.3`$.

In the superconducting state the loss function should have a gap. We mimic this gap by using a rectangular alpha function

$$\alpha _{2D}\left(\omega \right)=\alpha _0\theta (\omega \omega _{sc})\theta \left(\omega _0\omega \right),$$
(30)
using the same values for $`\alpha _0`$ and $`\omega _0`$ as in Fig. 8. For the gap $`\omega _{sc}`$ we take $`\omega _{sc}=70meV`$. In Fig. 10 we show the corresponding $`P_𝐤^{2D}\left(\omega \right)`$ broadened with a Lorentzian of width $`\mathrm{\Gamma }=15meV`$. Our choice of parameters is only made to illustrate the qualitative behavior to be expected. The curve clearly shows the peak-dip-hump lineshape found experimentally (for a recent reference see e g )

Recently it has been possible to obtain very accurate tunneling data from Bi2212, and it is of interest to compare these data with the PES satellites (ref.), since the tunneling data also show peak-dip-hump structures.  PES and tunneling are basically different spectroscopies. There can however be qualitative similarities since in both cases the electrons couple to 3D quasi-boson excitations like phonons, electron-hole pairs, plasmons, magnons etc. In our treatment of PES we take the states of a particular 2D layer as given and study the effect to low order of the sudden appearance of a hole in the 2D system on the quasi-bosons (intrinsic excitations) as well as of the coupling of the photoelectron leaving this layer to the quasi-bosons (extrinsic excitations), and their interference (c f Eqs. 8-10, or equivalently Eq. 26 in Appendix A). We found that the intrinsic contributions dominate for small excitation energies.

Tunneling is traditionally described by the spectral function which involves matrix elements of the electron annihilation operator between the initial state and the excited states. , The excited states consist of a 2D layer state with a hole, and some state of the quasi-bosons in the presence of a localized hole. In lowest order perturbation theory the probability for a final state with excited quasi-bosons is given by the first term in Eq. 10. This means that the intrinsic contribution to PES and the tunneling currents are the same except for the mean free path effect in PES shown in Eq. 8, and the summation over momenta in tunneling (giving the density of states, DOS) contra momentum conservation from the dipole matrix element in PES. As mentioned above, we modify this analysis valid for the normal state, by simply assuming that the loss function should have a gap in the superconducting state.

In Bi2212 we have a van Hove singularity (VHS) at the Fermi level, which makes the difference between DOS and momentum conservation of less importance (there might actually even be two VHS if the two $`CuO`$ planes at $`3A`$ apart produce a significant splitting). More important is that in PES the electrons come from a thin surface region (of the order of the mean free path) while in tunneling they may come from an extended region which can be hundreds of $`A`$, and that the coupling functions $`V(z)`$ are strongly $`z`$-dependent. Additionally there are two energy gaps (superconducting gap and pseudogap), which further complicates the picture. There is thus no way that PES and tunneling structures can be quantitatively the same, but since the same quasi-bosons are involved, there may well be qualitative similarities even though the coupling strengths can be quite different. It should also be noted that we take the spectral function for the 2D system as a sharp peak (the function often calculated by theoreticians using say a $`tJ`$ model), and have no means to estimate the relative strengths of the true 2D spectral function relative to the loss structure analyzed here.

In our analysis we have only treated the plasmons for the simple reason that the experimental loss data at hand did not have resolution enough to show phonons and other low energy excitations. If such ($`q=0`$) data appear showing additional quasi-bosons one is faced with introducing reasonable dispersions, and finding reasonable extrapolations of the bulk coupling function to account for the presence of the surface.

## IV Concluding remarks

This paper is concerned with effects of external losses in photo emission, and the extent to which the commonly used sudden approximation works for strongly correlated layered materials. We have earlier found that for a strongly correlated localized system the sudden approximation is reached rather quickly, at about $`10eV`$ . For a weakly correlated system on the other hand, like an sp-metal or semiconductor, the sudden limit is approached very slowly, on the keV scale.  The slow approach is connected with strong destructive interference between the intrinsic and extrinsic mechanisms for plasmon production. The cancellation is particularly strong for small momentum plasmons where the long-wave plasmons are excited by the average potential from the core hole and photo electron, which is zero . The asymmetric lineshape in core electron photo emission from metals is, on the other hand, hardly affected by the external loss processes .

We are interested in energies where the sudden limit is reached for the strongly correlated layer from which the photo electron comes, and derive an expression for the photo current as a convolution of the sudden approximation for the current from the layer with an effective loss function, $`P_𝐤\left(\omega \right)`$ (Eq. 10). We assume, as far as the loss properties are concerned, that the photo electron comes from a localized position. In our specific example, $`Bi2212`$, the $`c`$ value is $`15.4A`$ (neglecting crystallographic shear), and almost all contributions come from the first unit cell. The two first $`CuO`$ layers are at $`0.39c`$ and $`0.61c`$ from the surface (which is between two $`BiO`$ layers). With a photon energy of $`1au`$ the maximum electron energy (inside the solid) is $`1.15au=31eV`$ if we take the bandwidth as $`0.15au`$. Our energy loss calculations give $`\lambda =17.8a_0`$ (Fig. 2). The $`\mathrm{exp}(z_0/\lambda )`$ factor then is $`0.53,\mathrm{\hspace{0.33em}0.37},\mathrm{\hspace{0.33em}0.10},`$ and $`0.07`$ for the first four $`CuO`$ layers. We thus expect large photo emission contributions only from the first unit cell.

To obtain $`P_𝐤\left(\omega \right)`$ we use a previously developed method based on a quasi boson model, where the electron-boson coupling is given by fluctuation potentials related to the dielectric response function . We find that the energy loss function, which we take from experimental data, can be related to the screened potential which we need to calculate the (intrinsic and extrinsic) losses in photo emission. The fluctuation potentials related to the electrons in the layers are universal functions, which are easily calculated (Eqs 15 and 16). They have some resemblance to a surface plasmon potential, but penetrate the whole solid and have the Bloch wave symmetry. We use the real part (or equivalently the imaginary part) of a phase shifted bulk potential to get a potential which is zero at the surface, and mimics the potential we have in a finite solid. The fluctuation potential is integrated over $`z`$ together with a propagation function $`f\left(z\right)`$ (Eq. 14) that takes the photo electron out of the solid. This integral is in turn integrated with the loss function (taken from experiment), Im$`\epsilon ^1(q,Q,\omega )`$, to give functions $`\alpha _{2D}\left(\omega \right)`$ and $`\alpha _{3D}\left(\omega \right)`$ which are simply related to the effective loss function $`P_𝐤\left(\omega \right)`$ (Eq. 23). When we use plane waves instead of Bloch functions in the propagation function $`f\left(z\right)`$, all specific materials properties are embodied in the loss function. The propagation function has both an intrinsic and an extrinsic contribution which interfere.

From Eq. 23 we see that $`P_𝐤\left(\omega \right)`$ is scaled down with $`z_0`$, the distance of the layer from the surface, while the fluctuation potentials increase with $`z`$. The reason for that increase is that the boundary condition forces the fluctuation potential in the first unit cell to be much weaker than the bulk potential (c f Figs 3 and 4). The contributions to the $`\alpha `$ functions from excitations in different layers are shown in Fig 5 for photoemission from different layers.

The mean free path is found to be considerably longer than obtained by Norman et al , about $`12A`$ rather than $`3A`$, at say $`20eV`$ (Fig. 2). Measurements by the ITR-2PP technique  give a lifetime of $`\tau =10fs`$ at an energy $`\epsilon =3eV`$ above the Fermi surface. The mean free path is $`\lambda =v\tau `$. Converting energy to velocity by $`mv^2/2=\epsilon `$ gives a mean free path $`\tau =103A`$ as compared to our result of about $`17A`$ at that energy. This is an indication that our values rather are on the low side. It is however hard to know what is the correct conversion between energy and velocity at such low energies, which makes a comparison very uncertain.

From Fig. 1 we see that the 2D losses occur only for small energies, at $`5eV`$ the bulk losses take over. The 2D losses go to zero quite slowly, just like the bulk losses, but on another energy scale. If we only had 2D losses, the minimum mean free path would be long, about $`20A`$. The general behavior of the 3D mean free path follows a well known pattern. The mean free path has a minimum of about $`5A`$ at an energy of 3-4 times the energy where the loss function has its center of gravity. We have used the Born approximation to evaluate the mean free paths. This may seem a very crude approximation at low energies. However the Born scattering expression with a basis of Bloch waves and Bloch energies rather than plane waves and free electron energies agrees with the GW approximation, which is commonly used also at low energies. Further it was shown by Campillo et al  that plane waves and free electron energies was not that bad, as long as the energies in the dielectric function are well approximated.

Our main concern is the behavior of the effective broadening function at small energies where it is dominated by the 2D losses. The 3D contributions set in at somewhat higher energies, and give a rather structure-less contribution. What we here for convenience call 2D losses is of course actually also a 3D effect since it comes form excitations of a coupled set of 2D layers. To allow a qualitative discussion we represent the $`\alpha _{2D}`$ functions by a rectangular distribution. Looking at Fig. 5 this may seem rather crude, but Fig. 8 shows that the corresponding $`P_𝐤\left(\omega \right)`$ functions are not too different. The rectangular distribution allows an analytic solution (Eq. 28) valid out to the cut-off $`\omega _0`$ ($`\omega _00.1au3eV`$). $`P_𝐤\left(\omega \right)`$ has only a fairly small tail beyond $`\omega _0`$ . In Fig. 9 we plot the total $`P_𝐤\left(\omega \right)`$ function (sum over the four first layers, properly mean free path weighted), calculated with the rectangular approximation and broadened with Lorentzians of different widths. We note the marked asymmetry. The asymmetry is described by an index $`\gamma _{as}`$, defined in Eq. 29. When $`P_k\left(\omega \right)`$ derives from only one (rectangular) $`\alpha `$-function $`\gamma _{as}`$ is a function of the singularity index $`\alpha _0,\gamma _{as}\left(\alpha _0\right)`$. The index $`\gamma _{as}`$ is then independent of the amount of Lorentzian broadening $`\mathrm{\Gamma }`$. If the $`J_{2D}`$ function has a power law singularity with singularity index $`\alpha _L`$, the asymmetry index contains the sum of the two indices, $`\gamma _{as}\left(\alpha _0+\alpha _L\right)`$.

In Fig. 7 we plot contributions to the loss function $`P_k\left(\omega \right)`$ from different layers. It is interesting that the first two layers give about the same contribution, while the contributions from the next two are tiny. In the left part of Fig. 6 we show the importance of the intrinsic contributions to $`\alpha _{2D}`$. The behavior here is thus similar to what was found previously for metals.  In the right part of Fig. 6 we show the approach to the bulk limit curves. This approach is very slow for $`\alpha _{2D}`$ while, like in metals, it is fast for $`\alpha _{3D}`$. The slow approach for $`\alpha _{2D}`$ of course comes from the slow approach to the bulk limit of the 2D fluctuation potentials (Fig. 4).

In a paper by Liu, Anderson and Allen from 1991 , they discussed the lineshapes of $`Bi_2Sr_2BaCu_2O_8`$ along the $`\mathrm{\Gamma }X`$ direction obtained by Olsen et al  for $`22eV`$ photons. They concluded that neither the Fermi liquid nor the marginal Fermi liquid theories could fit the slow fall-off of the spectrum at higher energies. Our results offer a possibility that the slow falloff may be due to intrinsic creation of acoustic plasmons in a coupled set of $`CuO`$ layers, an effect not present if only one $`CuO`$ layer is considered. This broadening is mostly intrinsic, i e if we treat a 3D system we have an almost intrinsic effect. However most theoretical discussions concern an isolated 2D system, compared to which we find an appreciable extra broadening from the coupling between the layers.

The PES spectra change strongly when we go to the superconducting state. The main peak sharpens and a peak-dip-hump structure develops. This effect has been interpreted as a coupling of the 2D state to the $`(\pi ,\pi )`$ collective mode.  Here we find that this effect also can arise from the gapping of the loss function caused by the lack of low energy excitations in a superconductor as shown in Fig. 10. Without a more accurate model we find it difficult to decide which is the correct explanation, possibly it could be a combination of both mechanisms. Since the gapping of the loss function is related to the superconducting gap, also with our mechanism the hump will scale with the gap. It is clear that the experimental peak-dip-hump structure rides on a background which is not predicted by our expressions, nor by anyone else’s. Our theory is however rather schematic with its strict separation of a 2D and a 3D part, while in reality the bands are hybridized. If we extend our approach to a more detailed treatment of the underlying bandstructure, the background could well be strongly changed. Such an extension represents a very large numerical task but with the present pilot treatment we can at least start thinking seriously about the difficult background problems in photoemission.

In recent papers Joynt et al  discussed a broadening mechanism due to the interaction between the photo electron when outside the solid and the electrons in the solid. This is a different mechanism than in this paper, which adds additional broadening. Their discussion only involved the energy loss part and not the elastic contribution and can thus not be directly compared to experiment. We hence find their claims regarding pseudogaps uncertain.

It should be stressed that we cannot claim any high quantitative accuracy. We have put in dispersion in the loss function using a crude approximation. Since however dispersion is very important we think our predictions are substantially better than if dispersion had been neglected. We have only considered normal emission where the electrons come from the $`\mathrm{\Gamma }`$ point, while the interesting experiments concern electrons from the Fermi surface. However there is no reason that the effective loss function should change qualitatively when we go away from normal emission. The behavior of the loss function when $`\omega 0`$ has been disputed. Most authors seem to believe the approach is linear, but there are also claims that it should be quadratic.  If it were quadratic, the corresponding $`\alpha `$-function would start linearly rather than with a constant. However $`\alpha \left(\omega \right)`$ would have to rise very fast to reproduce the behavior of the loss function for the (quite small) energies where it is known to be approximately linear. Thus the pure power law behavior of $`P_k\left(\omega \right)`$ would be lost, but Lorentzian broadened curves would probably not differ much. Our fluctuation potentials are obtained by phase-shifting bulk potentials to make them zero at the surface, and define them as zero outside the solid. This procedure turned out to be fairly good in the metallic case, where we could check with more accurately calculated fluctuation potentials. Again this approximation is crude, but we believe it to be fundamentally better than if we had used a step function on the bulk potential. Since the phase of the bulk potential is arbitrary, such a procedure would anyhow have been arbitrary. To calculate more accurate potentials is a very large numerical undertaking.

One may also question the use of a bulk expression to estimate of the mean free path at the fairly low energies that we are concerned with, after all we found strong effects when modifying the fluctuation potentials for surface effects. It does not seem easy to make a strong statement here, and we can only refer to ”the state of the art”, that bulk mean free paths are successfully used in LEED and also in low energy life time calculations which are compared with time-resolved two-photon PES (TR-2PPE) experiments.

## acknowledgement

We thank J.W. Allen, J.C. Campuzano, A. Fujimori, A.J. Millis, M.R. Norman, and Z.-X. Shen for constructive and informative comments. One of the authors (J.D.L.) acknowledges the fellowship from the Japan Society for the Promotion of Science.

## V Appendix A. Derivation of the photo current expression

We will here derive Eq. 10. The 2D and 3D parts in Eq. 7 factor,

$`\tau (𝐤,s_{1,}s_2)={\displaystyle \underset{i}{}}N_{2D}1,s_2\left|c_i\right|N_{2D}\tau ^{3D}(𝐤,s_1,i),`$

where

$`\tau ^{3D}(𝐤,s_1,i)`$
$``$ $`𝐤|N_B^{},s_1|`$
$`\times `$ $`\left[1+V{\displaystyle \frac{1}{E(N_B^{},s_1)+\epsilon _𝐤H_{QB}hV}}\right]|N_B\mathrm{\Delta }|i.`$
We note that $`N_{2D}1,s_2\left|c_i\right|N_{2D}`$ is the basic part in the spectral function for the 2D system, and that the 2D and 3D parts are entangled through the index $`i`$. We have used Eq. 8 to eliminate the index $`s_2`$, $`EE(N_{2D}1,s_2)=E(N_B^{},s_1)+\epsilon _𝐤`$.

Expanding to first order in $`V`$ we have ,

$`\tau ^{3D}(𝐤,s,i)`$ $`=`$ $`{\displaystyle \frac{V_h^s}{\omega _s}}𝐤\left|\mathrm{\Delta }\right|i`$ (31)
$`+`$ $`𝐤\left|V^s{\displaystyle \frac{1}{\omega _s+\epsilon _𝐤h\mathrm{\Sigma }}}\mathrm{\Delta }\right|i,`$ (32)
where $`\mathrm{\Sigma }`$ is the self energy coming from a summation to infinite order in $`V`$, and we have used the relations

$`N_B^{},s|N_B={\displaystyle \frac{V_h^s}{\omega _s}},E(N_B^{},s)=\omega _s,`$

$`N_B^{},s\left|V\right|N_B=V^s\left(𝐫\right).`$

The energy argument of $`\mathrm{\Sigma }`$ is $`\omega _s+\epsilon _𝐤`$.

These results are only meaningful when $`\omega _s0`$. For the moment we take the excitation spectrum to have a gap, $`\omega _s>\omega _0`$, for all $`s`$ except $`s=0`$. For $`s=0`$ we have

$`\left|N_B^{},0|N_B\right|^2=e^a,a={\displaystyle \underset{s}{}}\left|{\displaystyle \frac{V_h^s}{\omega _s}}\right|^2.`$

Also the $`s0`$ terms in Eq. 31 have the $`\mathrm{exp}\left(a/2\right)`$ factor, when we go beyond first order in $`V`$.

We use plane waves for the parallel components of the fluctuation potential, $`V^s\left(𝐫\right)=e^{i\mathrm{𝐐𝐑}}V(q_z,𝐐,z)`$. Neglecting the reflected component, we similarly write the photo electron wave function as $`\psi _𝐤\left(𝐫\right)=e^{i\mathrm{𝐊𝐑}}\psi _{k_z}^{1D}(𝐊,z)`$. We further replace Im$`\mathrm{\Sigma }`$ by $`i\mathrm{\Gamma }`$, and absorb $`Re\mathrm{\Sigma }`$ in $`h`$. The photo electron energy is $`\epsilon _𝐤=\left(𝐊^2+k_z^2\right)/2`$. We can now simplify the last term in Eq. 31 (c f Ref. ) to become,

$`{}_{}{}^{PW}𝐊𝐐|\psi _{k_z}^{1D}|`$ $`V(q_z,𝐐,z)`$
$`\times `$ $`{\displaystyle \frac{1}{\kappa ^2/2t_z\left(V_{cryst}\left(z\right)V_0\right)}}\mathrm{\Delta }|i,`$
where

$$\frac{\kappa ^2}{2}=\omega _s+\epsilon _𝐤\frac{\left(𝐊𝐐\right)^2}{2}V_0+i\mathrm{\Gamma }_1,$$
(33)
$`\mathrm{\Gamma }_1=Im\mathrm{\Sigma }^0(k_1,k_1^2/2),k_1^2/2=\omega _s+\epsilon _𝐤V_0,`$

$`t_z={\displaystyle \frac{1}{2}}{\displaystyle \frac{^2}{z^2}}.`$

$`{}_{}{}^{PW}𝐊𝐐|`$ is a plane wave 2D function, we have neglected the variation of the crystal potential in the lateral directions, the inner potential $`V_0`$ is some average of $`V_{cryst}`$, and $`\mathrm{\Sigma }^0(k,\omega )`$ is the electron gas self-energy. For the 1D Green’s function we have approximately (see Appendix C),

$`z\left|{\displaystyle \frac{1}{\kappa ^2/2t_z\left(V_{cryst}\left(z\right)V_0\right)}}\right|z^{}=A\psi _\kappa ^<\left(z_<\right)\psi _\kappa ^>\left(z_>\right).`$

Here $`\psi _\kappa ^<`$ and $`\psi _\kappa ^>`$ are damped Blochfunctions, $`\psi _\kappa ^<`$ decreasing towards the surface, and $`\psi _\kappa ^>`$ decreasing towards the inner of the crystal (the crystal is on the positive half of the $`z`$ axis), $`z_>=\mathrm{max}(z,z^{}),`$ $`z_<=\mathrm{min}(z,z^{})`$, and the coefficient $`A`$ is roughly $`A=\left(i\kappa \right)^1`$. In our calculations we will use the simplest possible approximation $`\psi _\kappa ^>\left(z\right)=\mathrm{exp}\left(i\kappa z\right)`$, and $`\psi _\kappa ^<\left(z\right)=\mathrm{exp}\left(i\kappa z\right)`$.

The $`z`$ part of the photo electron wave function is $`\left[\psi _{\stackrel{~}{k}_z}^>\left(z\right)\right]^{}`$, with

$`{\displaystyle \frac{\stackrel{~}{k}_z^2}{2}}={\displaystyle \frac{k_z^2}{2}}V_0+i\mathrm{\Gamma }_2,\mathrm{\Gamma }_2=Im\mathrm{\Sigma }^0(k_2,k_2^2/2),`$

$$k_2^2/2=\epsilon _𝐤V_0.$$
(34)
We note that $`\mathrm{\Gamma }_1`$ and $`\mathrm{\Gamma }_2`$are different.

We give a few comments on the relation between the electron energy inside the solid and outside. $`V_{cryst}\left(z\right)`$ is defined as $`V_{cryst}=V_H+Re\mathrm{\Sigma }\left(\omega \right)+\varphi ^{DP}`$, where $`\varphi ^{DP}`$ is the dipole contribution to the work function $`\varphi `$, with $`\varphi `$ defined as negative. For the argument $`\epsilon `$ in $`Im\mathrm{\Sigma }\left(\epsilon \right)`$ we should choose the eigenvalue in the quasi particle equation $`\left(t+V_{cryst}\left(𝐫\right)\epsilon _𝐤\right)\psi _𝐤\left(𝐫\right)=0`$. For an electron gas this gives $`V_{cryst}=Re\mathrm{\Sigma }^0(k,\epsilon _k)+\varphi ^{DP}`$ since $`V_H=0`$. The work function is by definition $`\varphi =\epsilon _F+Re\mathrm{\Sigma }^0(k_F,\epsilon _{k_F})+\varphi ^{DP}`$. Since $`Re\mathrm{\Sigma }^0(k,\epsilon _k)`$ varies fairly slowly with $`k`$ out to about $`2k_F`$, we can take $`V_0=\varphi \epsilon _F=\left|\varphi \right|\epsilon _F`$. When we leave the electron gas a reasonable definition for $`V_0`$ is $`V_0=\left|\varphi \right|W`$, where $`W>0`$ is the bandwidth. The maximum kinetic energy the photo electron can have outside the solid is, by energy conservation, $`\omega _{phot}\left|\varphi \right|`$, corresponding to the energy $`\omega _{phot}+W`$ inside the solid. In our calculations we have taken $`\left|\varphi \right|=W=0.15au`$. Errors in this choice have a minor effect, and the relative error decreases with increasing photon energy. All calculations are made for a photon energy of $`1au.`$

We consider only forward propagation for the Green’s function from the excited layer to the surface (c f ), and have,

$`\tau ^{3D}(𝐤,s,i)`$ $`=`$ $`{\displaystyle \frac{V_h^s}{\omega _s}}𝐤\left|\mathrm{\Delta }\right|i`$
$`+`$ $`{\displaystyle \frac{1}{i\kappa }}{\displaystyle _0^{\mathrm{}}}\psi _{\stackrel{~}{k}_z}^>\left(z^{}\right)V(q_z,𝐐,z^{})\psi _\kappa ^<\left(z^{}\right)𝑑z^{}`$
$`\times {\displaystyle _z^{}^{\mathrm{}}}dz^{\prime \prime }\psi _\kappa ^>\left(z^{\prime \prime }\right){\displaystyle }d𝐑e^{i\left(𝐊𝐐\right)𝐑}\mathrm{\Delta }(𝐑,z^{\prime \prime })`$
$`\times \psi _i(𝐑,z^{\prime \prime }),`$
or

$`\tau ^{3D}(𝐤,s,i)`$ $`=`$ $`{\displaystyle \frac{V_h^s}{\omega _s}}k_z,𝐊\left|\mathrm{\Delta }\right|i`$
$`+`$ $`{\displaystyle \frac{1}{i\kappa }}{\displaystyle _0^{z_0}}𝑑z\psi _{\stackrel{~}{k}_z}^>\left(z\right)V(q_z,𝐐,z)\psi _\kappa ^<\left(z\right)`$
$`\times \kappa ,𝐊𝐐\left|\mathrm{\Delta }\right|i.`$
If we approximate the $`\psi `$ functions with plane waves the dipole matrix elements $`\stackrel{~}{k}_z,𝐊\left|\mathrm{\Delta }\right|i`$ and $`\kappa ,𝐊𝐐\left|\mathrm{\Delta }\right|i`$ depend on the position of the excited layer through the factors $`\mathrm{exp}\left(i\stackrel{~}{k}_zz_0\right)`$ and $`\mathrm{exp}\left(i\kappa z_0\right)`$. We note that the electron lifetime is $`\tau =1/\left(2\mathrm{\Gamma }\right)`$ and from Eq. 34 we have $`2Im\stackrel{~}{k}_z2\mathrm{\Gamma }_2/\left|\stackrel{~}{k}_z\right|=1/\lambda `$ where $`\lambda =v\tau `$ is the mean free path. Neglecting the recoil momentum $`𝐐`$ picked up by the quasi-boson $`\mathrm{"}s\mathrm{"}`$ the entanglement between the 2D and 3D parts disappears and we have the intuitively expected result,

$$J_𝐤(z_0,\omega _{phot})=J_𝐤^{2D}(z_0,\omega )P_𝐤(z_0,\omega _{phot}\omega )𝑑\omega ,$$
(35)
with

$`J_𝐤^{2D}(z_0,\omega )`$ $`=`$ $`{\displaystyle \underset{s_2}{}}\left|{\displaystyle \underset{i}{}}N_{2D}1,s_2\left|c_i\right|N_{2D}k,𝐊\left|\mathrm{\Delta }\right|i\right|^2`$
$`\times \delta \left(\omega +E_{s_2}\epsilon _𝐤\right),`$
$`P_𝐤(z_0,\omega )`$ $`=`$ $`e^{z_0/\lambda a}(\delta \left(\omega \right)+{\displaystyle \underset{s}{}}|{\displaystyle \frac{V_h^s}{\omega _s}}+{\displaystyle \frac{e^{i\left(\kappa \stackrel{~}{k}_z\right)z_0}}{i\kappa }}`$ (37)
$`\times {\displaystyle _0^{z_0}}dze^{i\left(\stackrel{~}{k}_z\kappa \right)z}V(q_z,𝐐,z)|^2\delta (\omega \omega _s)).`$
where $`s=(q_z,𝐐)`$. We have included the $`s=0`$ term and the common factor $`\mathrm{exp}\left(a\right)`$. The photo current $`J_𝐤(z_0,\omega _{phot})`$ thus is a convolution between the sudden approximation 2D current $`J_𝐤^{2D}(z_0,\omega )`$, and an effective loss function $`P_𝐤(z_0,\omega )`$.

## VI Appendix B. Dielectric response

Dielectric response is usually treated in the random phase approximation (RPA), and RPA has indeed proved extremely useful in many cases.  For e g high $`T_c`$ materials RPA may however not be good enough, and we will derive formal expressions without resorting to RPA. These expressions allow us to connect the energy loss results to the screened potentials needed to discuss photo emission. The energy loss data are then taken from experiment. Some of our results can be found in Griffin’s classic paper , but not those which are crucial to our treatment.

The response functions $`\chi ^0`$, $`\chi `$, and $`\epsilon ^1`$ are defined from (in a schematic notation)

$`\rho ^{ind}=\chi ^0V^{tot}=\chi V^{ext},V^{tot}=v\rho ^{ind}+V^{ext}=\epsilon ^1V^{ext}.`$

This leads to the relations

$`\epsilon ^1=1+v\chi ,\chi =\chi ^0+\chi ^0v\chi .`$

Since $`\rho ^{ind}`$ and $`V^{ext}`$ are exactly defined, no approximations are involved in the definitions of $`\chi ^0`$, $`\chi `$, and $`\epsilon ^1`$.

We now specialize to two layers per unit cell. We choose the origin of the $`z`$ coordinate at the center of the cell such that we have two layers at $`z=\pm d`$. We write the response functions as,

$`\chi ^0(𝐫,𝐫^{})={\displaystyle \underset{m}{}}{\displaystyle \underset{n}{\overset{\pm 1}{}}}w(zcmdn)w(z^{}cmdn)\stackrel{~}{\chi }^0(𝐑𝐑^{})`$

$`\chi (𝐫,𝐫^{})`$ $`=`$ $`{\displaystyle \underset{mm^{}}{}}{\displaystyle \underset{nn^{}}{\overset{\pm 1}{}}}w(zcmdn)w(z^{}cm^{}dn^{})`$
$`\times \stackrel{~}{\chi }_{nn^{}}(mm^{};𝐑𝐑^{})`$
We have assumed translational invariance in the layers, and that there are no transverse excitations, i e that the electrons always stay in the lowest transverse state $`\varphi _0\left(z\right),w\left(z\right)=\left|\varphi _0\left(z\right)\right|^2`$. We have taken the overlap between $`w\left(z\right)`$ and $`w\left(z+c\right)`$ as zero, and neglected interlayer coupling in $`\chi ^0`$. This latter neglect is probably innocent. Interlayer coupling in $`\chi ^0`$ is absent in any one electron theory with a local potential, and thus e g in $`RPA`$. It is also absent in the static ($`\omega =0`$) case since this case can be described by $`DFT`$ where the potential is local.

We Fourier transform with respect to $`𝐑`$, and separate into contributions from different layers

$`\chi ^0(z,z^{};𝐐)={\displaystyle \underset{n}{}}\chi _n^0(z,z^{};𝐐),`$

$$\chi (z,z^{};𝐐)=\underset{nn^{}}{}\chi _{nn^{}}(z,z^{};𝐐),$$
(39)
where

$`\chi _n^0(z,z^{};𝐐)={\displaystyle \underset{m}{}}w(zcmdn)w(z^{}cmdn)\stackrel{~}{\chi }^0(𝐐),`$

$`\chi _{nn^{}}(z,z^{};𝐐)`$ $`=`$ $`{\displaystyle \underset{mm^{}}{}}w(zcmdn)w(z^{}cm^{}dn^{})`$
$`\times \stackrel{~}{\chi }_{nn^{}}(mm^{};𝐐).`$
The integral equation $`\chi =\chi ^0+\chi ^0v\chi `$ can be written as (suppressing the $`𝐐`$ variable),

$`\chi _{nn^{}}(z,z^{})`$ $`=`$ $`\chi _n^0(z,z^{})\delta _{nn^{}}`$ (40)
$`+`$ $`{\displaystyle \underset{n^{\prime \prime }}{}}{\displaystyle \chi _n^0(z,z_1)v(z_1,z_2)\chi _{n^{\prime \prime }n^{}}(z_2,z^{})𝑑z_1𝑑z_2}.`$ (41)
This is the same result as in Eq. 1 in Griffin’s paper .

We Fourier transform $`\chi _n^0(z,z^{})`$ with respect to $`z`$ and $`z^{}`$, using discrete $`q_z`$ values and the orthonormal set $`\left\{L^{1/2}\mathrm{exp}(iq_zz)\right\}`$

$`\chi _n^0(q_z,q_z^{})={\displaystyle \frac{1}{c}}w\left(q_z\right)w\left(q_z^{}\right)\stackrel{~}{\chi }^0e^{i\left(q_zq_z^{}\right)dn},`$

where it is understood that $`q_z`$ and $`q_z^{}`$ differ by a reciprocal lattice vector $`G`$, $`L`$ is the length of the sample, and $`c`$ the lattice constant. Similarly we have for $`\chi _{nn^{}}(q_z,q_z^{})`$

$$\chi _{nn^{}}(q_z,q_z^{})=\frac{1}{c}w\left(q_z\right)w\left(q_z^{}\right)\stackrel{~}{\chi }_{nn^{}}\left(q_z\right)e^{iq_zdn}e^{iq_z^{}dn^{}},$$
(42)
where

$`\stackrel{~}{\chi }_{nn^{}}\left(q_z\right)={\displaystyle \underset{m}{}}\stackrel{~}{\chi }_{nn^{}}(mm^{})e^{iq_zc\left(mm^{}\right)}.`$

We note that $`\stackrel{~}{\chi }_{nn^{}}\left(q_z\right)`$ is a periodic function in $`q_z`$, $`\stackrel{~}{\chi }_{nn^{}}\left(q_z\right)=\stackrel{~}{\chi }_{nn^{}}\left(q_z+G\right)`$. Eqs. 39 and 42 give

$$\chi (q_z,q_z^{})=\frac{1}{c}w\left(q_z\right)w\left(q_z^{}\right)\underset{nn^{}}{}\stackrel{~}{\chi }_{nn^{}}\left(q_z\right)e^{iq_zdn}e^{iq_z^{}dn^{}}.$$
(43)
We can separate out the $`w`$ factors in Eq. 40 to obtain an equation for $`\stackrel{~}{\chi }_{nn^{}}\left(q_z\right)`$

$$\stackrel{~}{\chi }_{nn^{}}\left(q_z\right)=\stackrel{~}{\chi }_{nn^{}}^0+\frac{1}{c}\underset{n_1n_2}{}\stackrel{~}{\chi }_{nn_1}^0\stackrel{~}{V}_{n_1n_2}\left(q_z\right)\stackrel{~}{\chi }_{n_2n^{}}\left(q_z\right),$$
(44)
where $`\stackrel{~}{\chi }_{nn^{}}^0=\stackrel{~}{\chi }^0\delta _{nn^{}}`$ and $`\stackrel{~}{V}`$ is a 2$`\times `$2 matrix periodic in $`q_z`$,

$`\stackrel{~}{V}_{nn^{}}\left(q_z\right)={\displaystyle \underset{G}{}}v\left(q_z+G\right)w^2\left(q_z+G\right)e^{i\left(q_z+G\right)d\left(nn^{}\right)}.`$

Eq. 44 gives the matrix solution

$`\stackrel{~}{\chi }_{nn^{}}\left(q_z\right)=\left[\stackrel{~}{\chi }^0{\displaystyle \frac{1}{1\stackrel{~}{V}\left(q_z\right)\stackrel{~}{\chi }^0/c}}\right]_{nn^{}}.`$

We write

$`\stackrel{~}{V}_{nn^{}}\left(q_z\right)=\left(\begin{array}{cc}V_0\left(q_z\right)& V_1\left(q_z\right)e^{i\varphi \left(q_z\right)}\\ V_1\left(q_z\right)e^{i\varphi \left(q_z\right)}& V_0\left(q_z\right)\end{array}\right),`$

where

$`V_0\left(q_z\right)=\stackrel{~}{V}_{1,1}\left(q_z\right)={\displaystyle \underset{G}{}}v\left(q_z+G\right)w^2\left(q_z+G\right),`$

$`V_1\left(q_z\right)=\left|\stackrel{~}{V}_{1,1}\left(q_z\right)\right|,`$

and have

$`\stackrel{~}{\chi }_{nn^{}}\left(q_z\right)={\displaystyle \frac{1}{2}}\left(\begin{array}{cc}\chi _1+\chi _2& \left(\chi _1\chi _2\right)\mathrm{exp}\left(i\varphi \right)\\ \left(\chi _1\chi _2\right)\mathrm{exp}\left(i\varphi \right)& \chi _1+\chi _2\end{array}\right),`$

$`\chi _1={\displaystyle \frac{\stackrel{~}{\chi }^0}{1\left(\stackrel{~}{\chi }^0/c\right)\left(V_0+V_1\right)}},\chi _2={\displaystyle \frac{\stackrel{~}{\chi }^0}{1\left(\stackrel{~}{\chi }^0/c\right)\left(V_0V_1\right)}}.`$

Here $`\chi _1`$ and $`\chi _2`$ are functions of $`q_z,`$ $`𝐐`$ and $`\omega `$. From Eq. 43 the energy loss function becomes,

$`v(q_z,𝐐)Im\chi (q_z,q_z;𝐐,\omega )`$
$`=`$ $`{\displaystyle \frac{v(q_z,𝐐)w^2(q_z)}{c}}`$
$`\times Im[\chi _1+\chi _2+(\chi _1\chi _2)\mathrm{cos}(2q_zd+\varphi (q_z,𝐐))],`$
to be compared with the screened potential $`ImW=v\left(Im\chi \right)v`$. From Eqs. 39 and 42 we have

$`ImW(𝐐,\omega ;z,z^{})`$ (45)
$`=`$ $`Im{\displaystyle \underset{nn^{}}{\overset{\pm 1}{}}}{\displaystyle \frac{1}{2\pi }}{\displaystyle _{\pi /c}^{\pi /c}}V(𝐐,q_z,zdn){\displaystyle \frac{\stackrel{~}{\chi }_{nn^{}}(𝐐,\omega ,q_z)}{c}}`$ (47)
$`\times V^{}(𝐐,q_z,z^{}dn^{})dq_z,`$
where

$$V(Q,q_z,z)=\underset{G}{}v(q_z+G,Q)w(q_z+G)e^{i\left(q_z+G\right)z}.$$
(48)
There is thus no simple relation between $`ImW(z,z^{})`$ and the loss function unless the non-diagonal elements in $`\stackrel{~}{\chi }_{nn^{}}(q_z)`$ can be neglected. For typical values of $`q_z`$ and $`Q`$ it however turns out that $`V_1/V_0`$ is 0.2-0.3. Taking $`\chi _1=\chi _2`$ and using the symmetries $`V(q_z,z)=V(q_z,z)=V^{}(q_z,z)`$ and $`\chi _n(q_z)=\chi _n(q_z)`$ we can write Eq. 45 as

$`ImW(z,z^{})`$ $`=`$ $`{\displaystyle \underset{i=1}{\overset{2}{}}}{\displaystyle \underset{n}{\overset{\pm 1}{}}}{\displaystyle \frac{1}{\pi }}{\displaystyle _0^{\pi /c}}V_i(q_z,zdn)`$
$`\times {\displaystyle \frac{Im\chi _0(q_z)}{c}}V_i(q_z,z^{}dn)dq_z,`$
where $`V_1`$ is the real and $`V_2`$ the imaginary part of $`V(q_z,z)`$ and $`\chi _0=\left(\chi _1+\chi _2\right)/2`$. The real and imaginary parts turn out to give equal contributions to $`ImW`$.

So far we have results for a set of coupled layers sitting in vacuum. We can take account of the embedding electrons (the 3D bulk excitations in our parametrization) by using

$`\chi ^0(z,z^{};𝐐)`$ $`=`$ $`\chi _b^0(zz^{};𝐐)`$ (49)
$`+`$ $`{\displaystyle \underset{m}{}}w(zcm)w(z^{}cm)\stackrel{~}{\chi }_2^0\left(𝐐\right).`$ (50)
This leads to a 3D bulk contribution in $`ImW(z,z^{})`$, and to screening of the 2D susceptibility $`\chi `$. The same screening however appears also in the loss function, so we can forget about it in our problem. We note that the bulk screened potential can be anisotropic since $`\chi _b^0(q_z,𝐐)`$ can depend on both $`q_z`$ and $`𝐐`$, and not only on $`q^2=q_z^2+𝐐^2`$.

We derived the relation between $`\chi `$ and $`\chi ^0`$ by solving the integral equation $`\chi =\chi ^0+\chi ^0v\chi `$. This equation can be written as $`\chi =\chi _{2D}+\chi _{2D}v_{3D}\chi `$, where $`\chi _{2D}=\chi ^0+\chi ^0v_{2D}\chi _{2D}`$. Here $`v_{3D}`$ contains no intralayer parts, while $`v_{2D}`$ only has intralayer contributions. Since $`\chi _{2D}`$ is available from many sophisticated theoretical calculations, it is interesting to have the relation between $`\chi ^0=\chi _{2D}^0`$ and $`\chi _{2D}`$. We write

$`\chi _{2D}(z,z^{})=w\left(z\right)w\left(z^{}\right)\stackrel{~}{\chi }_{2D},`$

$`\chi _{2D}^0(z,z^{})=w\left(z\right)w\left(z^{}\right)\stackrel{~}{\chi }_{2D}^0.`$

The equation $`\chi _{2D}=\chi ^0+\chi ^0v_{2D}\chi _{2D}`$ gives, $`\stackrel{~}{\chi }_{2D}=\stackrel{~}{\chi }_{2D}^0+\stackrel{~}{\chi }_{2D}^0W_{00}\stackrel{~}{\chi }_{2D},`$ where $`W_{00}=w\left(z_1\right)v(z_1z_2;𝐐)w\left(z_2\right)𝑑z_1𝑑z_2.`$ The desired relation is,

$`\stackrel{~}{\chi }_{2D}^0={\displaystyle \frac{\stackrel{~}{\chi }_{2D}}{1+W_{00}\stackrel{~}{\chi }_{2D}}}.`$

## VII Appendix C. On Green’s functions when the potential is complex

Green’s function theory is usually developed using a real potential. Here we will shortly summarize the changes from having a complex potential. With a constant complex potential the equation ($`Im\kappa >0`$),

$`{\displaystyle \frac{1}{2}}\left(\kappa ^2+{\displaystyle \frac{d^2}{dz^2}}\right)G(z,z^{};\kappa )=\delta (zz^{}),`$

has the solution (as is easily verified by direct substitution),

$`G(z,z^{};\kappa )={\displaystyle \frac{1}{i\kappa }}e^{i\kappa \left|zz^{}\right|}.`$

With $`\kappa `$ a function of $`z`$ the solution has the form,

$`G(z,z^{};\kappa )=wg_{}\left(z_<\right)g_+\left(z_>\right),`$

where $`w`$ is a constant (c f e g Arfken, ),

$`w={\displaystyle \frac{2}{g_{}\left(z\right)g_+^{}\left(z\right)g_{}^{}\left(z\right)g_+\left(z\right)}}.`$

The boundary conditions are $`g_{}\left(z\right)0`$ for $`z\mathrm{}`$ and $`g_+\left(z\right)0`$ for $`z\mathrm{}`$.

In a slightly more general situation

$`\kappa \left(z\right)=\{\begin{array}{c}\kappa _1,z<0\\ \kappa _2,z>0\end{array},Im\kappa _i>0,`$

we have

$`g_{}\left(z\right)=e^{i\kappa _1z}\theta \left(z\right)+\left(a_{}e^{i\kappa _2z}+b_{}e^{i\kappa _2z}\right)\theta \left(z\right),`$

$`g_+\left(z\right)=e^{i\kappa _2z}\theta \left(z\right)+\left(a_+e^{i\kappa _1z}+b_+e^{i\kappa _1z}\right)\theta \left(z\right),`$

$`a_{}={\displaystyle \frac{1}{2}}\left(1{\displaystyle \frac{\kappa _1}{\kappa _2}}\right),b_{}={\displaystyle \frac{1}{2}}\left(1+{\displaystyle \frac{\kappa _1}{\kappa _2}}\right),`$

$`a_+={\displaystyle \frac{1}{2}}\left(1+{\displaystyle \frac{\kappa _2}{\kappa _1}}\right),b_+={\displaystyle \frac{1}{2}}\left(1{\displaystyle \frac{\kappa _2}{\kappa _1}}\right),`$

$`w={\displaystyle \frac{2}{i\left(\kappa _1+\kappa _2\right)}}.`$

For high energies $`\kappa _1\kappa _2`$ and the results reduce to those of the first model with $`\kappa `$=constant.

Finally we consider a model with,

$`\kappa \left(z\right)=\{\begin{array}{c}\kappa _1,z<0\\ \kappa _2\left(z\right),z>0\end{array},Im\kappa _i>0,`$

$`g_{}\left(z\right)=e^{i\kappa _1z}\theta \left(z\right)+\left(a_{}\psi _\kappa ^>\left(z\right)+b_{}\psi _\kappa ^<\left(z\right)\right)\theta \left(z\right),`$

$`g_+\left(z\right)=\psi _\kappa ^>\left(z\right)\theta \left(z\right)+\left(a_+e^{i\kappa _1z}+b_+e^{i\kappa _1z}\right)\theta \left(z\right).`$

To see the difference between $`\psi _\kappa ^<\left(z\right)`$ and $`\psi _\kappa ^>\left(z\right)`$ we use the WKB approximation for the case $`z>0`$,

$`\psi _\kappa ^>\left(z\right)e^{i_0^z\kappa _2\left(z^{}\right)𝑑z^{}},\psi _\kappa ^<\left(z\right)e^{i_0^z\kappa _2\left(z^{}\right)𝑑z^{}}.`$

Since $`\kappa _2\left(z\right)`$ is complex, the two solutions are basically different, not just complex conjugates. For higher energies and $`z>0`$ we have $`g_{}\left(z\right)\psi _\kappa ^<\left(z\right),g_+\left(z\right)=\psi _\kappa ^>\left(z\right)`$.


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# Scalar field models for an accelerating universe

## 1. A new model of quintessence and cold dark matter

The supernova-based discovery that the universe may be accelerating can be explained within a general relativistic framework provided one speculates the presence of a matter component with negative pressure, the most famous example of which is the cosmological constant ‘$`\mathrm{\Lambda }`$’ (Perlmutter et al. 1998,1999; Riess et al. 1999). $`\mathrm{\Lambda }`$ runs into formidable fine tuning problems since its value must be set $`10^{123}`$ times smaller than the energy density in the universe at the Planck time in order to ensure that $`\mathrm{\Lambda }`$ dominates the total energy density at precisely the present cosmological epoch. This involves a fine tuning of one part in $`10^{123}`$ at the Planck scale or one part in $`10^{53}`$ at the Electroweak scale.

One way around this difficulty is to make $`\mathrm{\Lambda }`$ time-dependent, perhaps by using scalar field models which successfully generate a time-dependent $`\mathrm{\Lambda }`$-term during an early Inflationary epoch. In this context the exponential potential provides an interesting illustration, since the density in the $`\varphi `$-field tracks the background matter/radiation density when the latter is cosmologically dominant (Ratra & Peebles 1988, Wetterich 1988, Ferreira & Joyce 1997):

$$\frac{\rho _\varphi }{\rho _B+\rho _\varphi }=\frac{3(1+w_B)}{p^2\lambda ^2}1$$
(1)
($`w_B=0,1/3`$ respectively for dust, radiation). This behaviour allows $`\rho _\varphi `$ to be fairly large initially. Based on this property we introduce a new class of cosmological models which can describe both a time-dependent $`\mathrm{\Lambda }`$-term (quintessence) and cold dark matter (CDM) within the unified framework of the class of potentials (Sahni & Wang 2000)

$$V(\varphi )=V_0(\mathrm{cosh}\lambda \varphi 1)^p.$$
(2)
$`V(\varphi )`$ has asymptotic forms:

$`V(\varphi )`$ $`\stackrel{~}{V}_0e^{p\lambda \varphi }\mathrm{for}|\lambda \varphi |1(\varphi <0),`$ (3)
$`V(\varphi )`$ $`\stackrel{~}{V}_0(\lambda \varphi )^{2p}\mathrm{for}|\lambda \varphi |1`$ (4)
where $`\stackrel{~}{V}_0=V_0/2^p`$. The exponential form of $`V(\varphi )`$ guarantees that the scalar field equation of state mimics background matter at early times so that $`w_\varphi w_B`$. At late times oscillations of $`\varphi `$ lead to a mean equation of state

$$w_\varphi =\frac{\frac{1}{2}\dot{\varphi }^2V(\varphi )}{\frac{1}{2}\dot{\varphi }^2+V(\varphi )}=\frac{p1}{p+1},$$
(5)
resulting in cold dark matter with $`w_\varphi 0`$ if $`p=1`$, or in quintessence with $`w_\varphi 1/3`$ if $`p1/2`$. We therefore have before us the attractive possibility of describing CDM and quintessence in a common framework by the potential

$$V(\varphi ,\psi )=V_\varphi (\mathrm{cosh}\lambda _\varphi \varphi 1)^{p_\varphi }+V_\psi (\mathrm{cosh}\lambda _\psi \psi 1)^{p_\psi }$$
(6)
where $`p_\psi =1`$ in the case of CDM and $`p_\varphi 0.5`$ in the case of quintessence. In figure 1 we show a working example of this model which agrees well with observations of high redshift supernovae and does not suffer from the fine tuning problem faced by $`\mathrm{\Lambda }`$, since $`\rho _\varphi `$ can be fairly large initially. We should add that most models of quintessence usually work under the assumption that the three matter fields: baryons, CDM & quintessence need not be related in any fundamental way and might even have different physical origins. If this is indeed the case then it remains somewhat of a mystery as to why $`\mathrm{\Omega }_\varphi `$, $`\mathrm{\Omega }_m`$, (and possibly $`\mathrm{\Omega }_b`$) have comparable magnitudes at the present time. By combining quintessence and CDM within a single class of potentials we make a small step in answering this question by showing that unified models of quintessence and CDM are conceivable (Sahni & Wang 2000).

An intriguing property of cold dark matter based on (6) is that it can have a large Jeans length which leads to suppression (frustration) of clustering on kiloparsec scales. Frustrated Cold Dark Matter (FCDM) redresses certain shortcomings of the standard CDM scenario and might provide a natural explanation for the dearth of dwarf galaxies seen in our local neighborhood (Sahni & Wang 2000).

Other quintessence potentials include $`V(\varphi )\varphi ^\alpha `$ (Ratra & Peebles 1988), $`V(\varphi )e^{\beta \varphi ^2}\varphi ^\alpha `$ (Brax & Martin 2000) and $`V(\varphi )\mathrm{sinh}^{2p}(\varphi +\varphi _0)`$ (Sahni & Starobinsky 2000). The latter describes quintessence which maintains a constant equation of state $`w=(1+p)^1`$ throughout the matter dominated epoch and later, during acceleration.

## 2. Reconstructing quintessence from supernova observations

Although a large class of scalar potentials can describe a time dependent $`\mathrm{\Lambda }`$-term, no unique potential has so far emerged from a consideration of high energy physics theories such as supergravity or M-theory. (The situation in many respects resembles that faced by the Inflationary scenario, for a review see Sahni & Starobinsky 2000.) It is therefore meaningful to try and reconstruct $`V(\varphi )`$ directly from observations in a model independent manner. This is easy to do if one notes that, in a flat FRW universe, the luminosity distance determines the Hubble parameter uniquely (Starobinsky 1998, Saini et al. 2000)

$$H(z)\frac{\dot{a}}{a}=\left[\frac{d}{dz}\left(\frac{D_L(z)}{1+z}\right)\right]^1.$$
(7)
The Einstein equations can be written in the suggestive form

$`{\displaystyle \frac{8\pi G}{3H_0^2}}V(x)`$ $`=`$ $`{\displaystyle \frac{H^2}{H_0^2}}{\displaystyle \frac{x}{6H_0^2}}{\displaystyle \frac{dH^2}{dx}}{\displaystyle \frac{1}{2}}\mathrm{\Omega }_\mathrm{M}x^3,`$ (8)
$`{\displaystyle \frac{8\pi G}{3H_0^2}}\left({\displaystyle \frac{d\varphi }{dx}}\right)^2`$ $`=`$ $`{\displaystyle \frac{2}{3H_0^2x}}{\displaystyle \frac{d\mathrm{ln}H}{dx}}{\displaystyle \frac{\mathrm{\Omega }_\mathrm{M}x}{H^2}},`$ (9)
where $`x1+z`$. Thus knowing $`D_L`$ we can determine both $`H(z)`$ and $`dH(z)/dz`$, and hence $`V(\varphi )`$. The cosmic equation of state can also be reconstructed from $`D_L`$ since

$`w_\varphi (x){\displaystyle \frac{p}{\rho }}`$ $`=`$ $`{\displaystyle \frac{(2x/3)d\mathrm{ln}H/dx1}{1\left(H_0^2/H^2\right)\mathrm{\Omega }_\mathrm{M}x^3}}.`$ (10)
In order to apply our method to observations we use the following rational ansatz for the luminosity distance

$$\frac{D_L}{x}\frac{2}{H_0}\left[\frac{x\alpha \sqrt{x}1+\alpha }{\beta x+\gamma \sqrt{x}+2\alpha \beta \gamma }\right]$$
(11)
where $`\alpha `$, $`\beta `$ and $`\gamma `$ are fitting parameters. This function reproduces the exact analytical form of $`D_L`$ when $`\mathrm{\Omega }_\varphi =0,\mathrm{\Omega }_\mathrm{M}=1`$ and when $`\mathrm{\Omega }_\varphi =1,\mathrm{\Omega }_\mathrm{M}=0`$. It also has the correct asymptotic behaviour $`H(z)/H_01`$ for $`z0`$, and $`H(z)/H_0(1+z)^{3/2}`$ for $`z1`$. Applying a maximum likelihood technique to $`D_L`$ given by (11) and $`D_L^{obs}`$ obtained from observations of high redshift supernovae, we can reconstruct $`H(z)`$, $`V(\varphi )`$ and $`w_\varphi (z)`$. Our results for $`w_\varphi `$ shown in fig. 2 indicate some evidence of possible evolution in $`w_\varphi `$ with $`1w_\varphi \text{ }\stackrel{<}{}0.80`$ preferred at the present epoch, and $`1w_\varphi \text{ }\stackrel{<}{}0.46`$ at $`z=0.83`$, the farthest SN in the sample (both at 90% CL). However, a cosmological constant with $`w=1`$ is also consistent with the data.

### Acknowledgments.

The results presented in this talk were obtained in collaboration with Somak Raychaudhury, Tarun Saini, Alexei Starobinsky and Limin Wang whom I would like to thank for many enjoyable discussions.

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