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# Light Gauginos – a Solution to More than the EDMs?

## 1 Introduction and Outline

As this talk was primarily aimed at raising questions that could be discussed in private after the talk or during the workshop, it is not suited to be reproduced just as it was given. I will try to incorporate the discussion and also results from the discussion into this small article.

In the next section I will discuss light gauginos. I will present my opinion about the electric dipole moments and their measurements in the third section. My conclusions will follow in section four.

## 2 Light gauginos

When supersymmetry (SUSY) was found and the minimal supersymmetric standard model (MSSM) was introduced , people also looked at possibilities to restrict the large number of parameters by symmetry arguments. There are two different symmetry arguments. One argument is based on symmetries and simple boundary conditions of the renormalization group equations . The second and more straight forward argument is based on symmetries in the low energy theory like lepton number conservation, baryon number conservation, $`R`$–parity, or a continuous $`R`$–symmetry .

The continuous $`R`$-symmetry restricts the soft breaking parameters quite severely: it puts the trilinear terms and the gaugino mass terms to zero. This scenario has been discussed a lot: . Of course, with no independent phases left, all SUSY induced CP violation has to vanish.  tried to quantify this vanishing assuming that the continuous $`R`$–symmetry is only an approximate symmetry. But with no continuous $`R`$–symmetry, what is the motivation for ”light” gaugino mass parameters?

### 2.1 What does ”light” mean?

Performing computations ”light” means, that expansions in a ratio of the light mass versus some other mass converges quite quickly. So ”light gauginos” means actually small gaugino mass parameters. This does not imply that all the particles are at the same mass as the parameters. And of course, the gluinos $`\stackrel{~}{g}`$ and the lightest neutralino $`\stackrel{~}{\chi }_1^0`$ will be of the same order as the corresponding gaugino mass parameter.

#### 2.1.1 Charginos

Let’s look for instance at the simple chargino mass matrix:

$$^{\stackrel{~}{\chi }^+}=\left(\begin{array}{cc}m_{SU(2)}& \sqrt{2}m_W\mathrm{sin}\beta \\ \sqrt{2}m_W\mathrm{cos}\beta & \mu \end{array}\right)$$
(1)
The term with the $`W`$–mass sets the scale for the lighter chargino $`\stackrel{~}{\chi }_1^+`$. Even when $`m_{SU(2)}0`$, $`\stackrel{~}{\chi }_1^+`$ will be heavier than $`45`$ GeV, provided $`\mathrm{tan}\beta `$ will not become too large, and can nearly become as heavy as the $`W`$ boson, especially for small $`|\mu |`$, see Figure 1.

#### 2.1.2 Gluinos

Although there are 8 gluinos, they do not acquire different masses like charginos or neutralinos. Their mass matrix is just the $`SU(3)`$ gaugino mass parameter. So they become massless in the limit of the continuous $`R`$–symmetry.

#### 2.1.3 Neutralinos

For the neutralinos the situation is more complicated. When both gaugino mass parameters that enter the neutralino mass matrix are exactly zero, an exact photino state $`\stackrel{~}{\gamma }`$ with mass zero decouples from the other neutralinos. The situation remains similar, if both mass parameters are equal, even if they are not zero. Then one neutralino will be an exact $`\stackrel{~}{\gamma }`$. This $`\stackrel{~}{\gamma }`$ does not couple to the the $`Z`$ boson at all. So all limits that are derived from LEP experiments with the analysis of the $`Z`$ peak do not apply. But the second lightest neutralino $`\stackrel{~}{\chi }_2^0`$ becomes then the particle, that the LEP collaborations were looking for — aside from the fact, that it can decay. One can apply now the limits from LEP to this $`\stackrel{~}{\chi }_2^0`$. Again $`\mathrm{tan}\beta `$ is quite important. $`|\mu |`$ works in the opposite direction as with the $`\stackrel{~}{\chi }_1^+`$: now the bigger $`|\mu |`$, the heavier $`\stackrel{~}{\chi }_2^0`$, see Figure 2. For a thorough discussion about the neutralino mass matrix see .

#### 2.1.4 1–loop mass corrections

It is well known, that the mass corrections to the higgs boson are quite sizeable. As similar graphs are participating, one can expect similar corrections for the gauginos. But there is one big difference to the higgs corrections, where one calculates a $`\delta m_h^2`$ that is proportional to $`m_t^4`$, whereas $`\delta m_\lambda `$ is only proportional to $`m_t^3`$, so that the corrections are not up to 50 GeV, but only up to 1 or 2 GeV.

One can also expect that the corrections to the $`\stackrel{~}{g}`$ are bigger than to the $`\stackrel{~}{\gamma }`$ because of the strong coupling. This is the reason, why one expects the $`\stackrel{~}{\gamma }`$ to be the lightest supersymmetric particle (LSP) in this scenario.

### 2.2 Why are they not seen yet?

This question is more tough, but there are answers and arguments, that can be brought up. The first point is, that these light gauginos really escape detection — just like the neutrinos escaped detection for a long time. I will be more specific for each of the gauginos later. The second point is, that they can also be misinterpreted as other particles. This argument is used by many people for various other effects, too . And there are measurements, that would favor the existence of light gauginos , see especially the discussion in .

#### 2.2.1 Charginos

As $`\stackrel{~}{\chi }_1^+`$ is lighter than the $`W`$-boson, it must have been produced by LEP. Looking at the cross section $`e^+e^{}X`$, one expects to see a threshold when $`\stackrel{~}{\chi }{}_{1}{}^{+}\overline{\stackrel{~}{\chi }}_1^+`$ is pair produced. But since there is no fine spaced energy scan done by LEP above the $`Z`$-peak, one can easily miss the threshold. Of course, there has to be a higher cross section for $`e^+e^{}X`$ above the $`\stackrel{~}{\chi }{}_{1}{}^{+}\overline{\stackrel{~}{\chi }}_1^+`$ threshold. But how do the LEP experiments calibrate their detectors, if not by that cross section, which is assumed to be the standard model one? The comparison to the Monte Carlo Data is done by the same procedure, too. My conclusion: it is possible, that the pair production of $`\stackrel{~}{\chi }{}_{1}{}^{+}\overline{\stackrel{~}{\chi }}_1^+`$ is not clearly visible just by looking at the production cross section.

Ok, so lets look into the decays! At least they should be seen in LEP, right? If I take the scenario of tiny gaugino mass parameters for real, I will have to look at the signature of $`\stackrel{~}{\chi }_1^+`$ decay, because it can be dramatically different from the normal decay.  proposes the hadronic decay $`\stackrel{~}{\chi }{}_{1}{}^{+}u\overline{d}\stackrel{~}{g}`$ to be dominant. That decay would then just increase the hadronic cross section. To see this increase in the hadronic cross section, one would have to make either a fine spaced energy scan, to see the threshold or to know exactly the expected standard model background. Of course, the standard model background is quite well known.

But what is the procedure, with which the hadronic cross section is compared to the theoretical prediction? It is the Monte Carlo studies for the detectors; and they compare to the measured cross section, making the assumption, that it is the standard model cross section. In some sense this seems to me like a vicious circle. But I also think these complicated procedures are necessary, to extract reliable data from the complicated detectors. And the experimentalists are doing a marvellous job!

#### 2.2.2 Gluinos

The $`\stackrel{~}{g}`$ is expected to be very light. As such a light colored state it will affect the running of $`\alpha _s`$. This change of running is actually in quite good agreement with the measurements performed with $`q\overline{q}`$ bound states , but it is off for the measurement done at the $`\tau `$ . Nevertheless, assuming a 10% relativistic correction for the $`\tau `$-measurement brings this measurement in the correct range for the light gluino prediction. But it needs a 100% correction to bring the $`q\overline{q}`$ bound state measurements into the correct range of the standard model prediction. Of course, both predictions assume the measurement at the $`Z`$-peak to be correct.

The Aleph collaboration at LEP did an additional study for the running of $`\alpha _s`$ and the number of light flavors . It ruled out a light $`\stackrel{~}{g}`$, but this study was criticized by . Although I don’t understand  fully, especially since they rely heavily on the Monte Carlo studies and sophisticated statistical techniques, I think they did a good work. But one question remains for me: why did the other LEP collaborations neither confirm nor contradict this analysis?

#### 2.2.3 Neutralinos

Here we have to look at two of them: the $`\stackrel{~}{\gamma }`$, which is assumed to be the LSP, and the $`\stackrel{~}{\chi }_2^0`$.

I thought I could ignore the question about the $`\stackrel{~}{\gamma }`$ because it will not couple to the $`Z`$ boson. Actually it will couple exactly the same like an ordinary photon, with the only difference, that one of the other particles has to be a SUSY particle. Since SUSY particles are quite heavy, i.e. much heavier than the normal quarks and leptons, I assumed, that the effects would be too small to be seen anyway. But during the workshop I was made aware that there exist dedicated searches for a light $`\stackrel{~}{\gamma }`$ in the low energy $`e^+e^{}`$ cross section . But these experimental results do not exclude a light $`\stackrel{~}{\gamma }`$, they just give limits on the mass of the scalar electrons. Other restrictions for a $`\stackrel{~}{\gamma }`$ can be found from cosmological arguments  and other inclusive detector measurements .

For the $`\stackrel{~}{\chi }_2^0`$ the situation is quite complicated. One has to worry not only about the production of $`\stackrel{~}{\chi }{}_{2}{}^{0}\overline{\stackrel{~}{\chi }}_2^0`$ at the $`Z`$ peak, one has also to think about possible decays. Again  proposes decay modes into $`\stackrel{~}{g}`$ and hadrons. These decay modes look similar to the decays of the $`\stackrel{~}{\chi }_1^0`$ in $`R`$-Parity violating models . Keep in mind, that LEP did extensive studies for $`R`$-Parity violation! But on the other hand the situation is not the same: there is no simple way to translate limits obtained for $`R`$-Parity violating models into limits for this hadronic $`\stackrel{~}{\chi }_2^0`$ decay, since one of the main features of the $`R`$-Parity violating models can be the enhancement in the lepton multiplicity . But the hadronic decay of $`\stackrel{~}{\chi }_2^0`$ will reduce the lepton multiplicity.

#### 2.2.4 My opinion on light gauginos

Whenever I asked experimentalists about excluding the light gaugino scenario by experimental data, I got the answer, ”We would have to make a dedicated study”. Only G. Dissertori gave a definite answer. So I — for myself — cannot rule out that light gaugino scenario. And in addition, there are some problems, where light gauginos offer a solution.

### 2.3 Motivation for light gauginos

When one looks at the unconstrained MSSM that has all soft breaking parameters with arbitrary phases, one will immediately have problems with existing measurements on $`CP`$ violating variables and on flavor changing processes. The usual way to handle this kind of situation is to apply constraints on the parameters, either by using renormalization group equations with restrictive boundary conditions or applying low energy symmetry arguments like ”alignment” .

On the other hand, light gauginos are another way of suppressing many of the problematic diagrams that give too big results for $`CP`$ violating observables.  has quantified this argument for the electric dipole moments (EDMs) of electron and neutron. In  one can see the vanishing of the SUSY effects in $`K^0`$-$`\overline{K}^0`$ mixing with vanishing gaugino masses.  has demonstrated this vanishing also for a top quark mass of 175 GeV.

One motivation for me to look for light gauginos is, that almost everybody seems inclined to consider the relevant parameter space to be already ruled out, but no one could really convince me about that.

## 3 Electric dipole moments

The second big question I wanted to present in the workshop was about EDM measurements. It can be brought to the point, that I have doubts about the prerogatives that are assumed when a macroscopic measurement is compared to calculations that involve questions of low energy QCD. My feeling was — and is to some extent even now — that the accuracy of the QCD related topics is not the same as the claimed accuracy of the experiments that measure the EDMs: do we really know atomic or nuclear physics to the precision of $`10^{12}`$, which is the inherent precision of the EDMs. A discussion about that point with Maxim Pospelov during the workshop was very helpful for me.

### 3.1 EDM of the neutron

The basic question about the calculation of the EDM of the neutron $`d_N`$ is, how one can combine the result of the various contributions of the particles, that make up the neutron. The first estimates were based on the non-relativistic SU(6) quark model with

$$d_N=(4/3)d^d(1/3)d^u.$$
(2)
And the other QCD contributions to $`d_N`$ were estimated by a Naive Dimensional Analysis . Different estimates were made in  and a few months ago I found even another proposal . This multitude of possible models, that give opposite results for $`d_N`$ — as has been shown in  — shows that the theoretical part of the measurements is not really under control. So any restriction derived from the non measurement of $`d_N`$ can just be applied if one makes additional assumptions that are not part of the MSSM.

In the workshop I was made aware of more accurate calculations for the composition of the neutron , see the discussion in . A new estimate of the chromoelectric contribution has been obtained in . So some part of my criticism of the neutron EDM has lost its basis. But the possibility of cancellations is still present. And the points in parameter space where these cancellations take place depend on the specific assumptions about the neutron.

### 3.2 EDM of the electron

In contrast to $`d_N`$ the EDM of the electron $`d_e`$ is easy to calculate and theoretically fully under control. The problematic point comes with the measurement, because a direct measurement with free electrons seems to be impossible. One argument for the impossibility is the charge of the electron.

The usual way is to measure atomic quantities and to relate them to $`d_e`$. The most accurate measurements today are done with $`d_a({}_{}{}^{205}\mathrm{Tl};6{}_{}{}^{2}P_{1/2}^{})`$ . The relevant calculations were done in , pointing out, that $`d_{\mathrm{Tl}}`$ has four sources and only one of them is the intrinsic $`d_e`$. The other three are (1) an intrinsic nucleon EDM, (2) $`P,T`$-odd nucleon-nucleon interaction, (3) $`P,T`$-odd electron-nucleon interaction. Non measurement of $`d_{\mathrm{Tl}}`$ requires the sum of all four sources to be smaller than the experimental limit.

To derive a limit on $`d_e`$ from the $`d_{\mathrm{Tl}}`$ measurement one has to assume, that all other three contributions are much smaller then the first. Of course, the probability that two of these four contributions cancel each other is very small. But on the other hand: more contributions mean more possibilities for cancellations.

### 3.3 EDM of $`{}_{}{}^{199}\mathrm{Hg}`$

I was made aware of this type of measurement, that restricts the parameters of the MSSM, by Toby Falk during SUSY99 and then later again by Maxim Pospelov at this workshop, see their article .

As it uses again atomic and nuclear physics to relate the measurement to the EDMs of the constituents of the atom, my uneasy feeling about the accuracy remains. But it is another argument, that has to be taken into account. Any model should describe all phenomena that are encountered in nature, so it should explain the non-measurement of $`d_{\mathrm{Hg}}`$, too.

## 4 My conclusions

”…the supersymmetry algebra is the only graded Lie algebra of symmetries of the $`S`$-matrix consistent with relativistic quantum field theory” . This citation reflects the major motivation for SUSY. Since we live in a world where masses are nonzero, it is necessary that SUSY is broken. But this breaking of SUSY introduces a lot of new parameters in the low energy Lagrangian, that are constrained by stability requirements and their effect on measurements.

Stability requirements just restrict the parameters in a way, that the vacuum of the model is compatible with what we see in everyday life: we don’t see any electric or colored net charge in the vacuum. And we see that particles are massive, but not superheavy (of order of the Planck mass). And we see, that the electro-weak symmetry is broken to the electric charge. So the vacuum of SUSY has to fulfill these constraints, which it does easily enough with the mechanism of spontaneous symmetry breaking in the electro-weak sector.

But there are a lot of other effects, that wait for an explanation: we see a large baryon asymmetry in the universe (BAU), but the vacuum of the Lagrangian of the MSSM looks symmetric between baryons and antibaryons. And the proton is quite stable, too. And we also find, that $`CP`$ violation is quite small. Actually, the only visible effect up to now is observed in the neutral kaon sector .

For the explanation of BAU one needs quite a large $`CP`$ violating phase , but other measurements, like the EDMs, can be interpreted as restricting these possible phases — or at least specific combinations of them. Another usual interpretation is, that the masses of the SUSY particles are so heavy, that their effect in the EDMs are suppressed. But having very heavy SUSY particles makes the explanation of the observed vacuum more difficult.

Another interpretation for the non-observation of EDMs can be light gauginos . It also allows the other SUSY particles to stay ”light” and helps therefore in the explanation of the electro-weak symmetry breaking. The ”cost” for this interpretation is, that one is away from the mainstream of model building. And one has to investigate carefully, if other measurements will not rule out this scenario.


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# Relaxation and screening in Auger emission: an explanation for the changes from bandlike to quasi-atomiclike CVV Auger spectra across the transition metal series

## I Introduction

The idea of correlating Auger spectral line shapes from elemental metals with their electronic structure goes back to Lander. It was shown that the Auger spectral line shape of a core-valence-valence (CVV) transition is determined by the self-convolution of the local density of (valence) states (LDOS) if the state dependence of the transition matrix elements may to a good approximation be ignored across the valence band. From the late 1970’s, efforts have been given to consider the actual variation of the matrix elements and their dependence on the angular momenta of the valence electrons. The results showed that, based on the basic assumption of Lander with adequate consideration of the state variation of the matrix elements, reasonably good agreement between theories and experiments can be obtained for the CVV Auger spectral line form of alkali and alkaline-earth metals and silicon. Even the spin polarization of the Auger electron can be described adequately by the theory. The basic feature of the CVV Auger spectra of these materials is a relatively broad peak reflecting the fact that there is a definite width for the valence band.

In contrast to the relatively prosaic CVV Auger spectral line shape of alkali and alkaline-earth metals, it is obvious from the experimental findings that the Auger spectra of some materials display quasi-atomic features on a background reflecting the presence of itinerant states. The occurrence of quasi-atomiclike CVV Auger spectra is typical of some d-band materials. Relying on this kind of experimental findings, Cini and Sawatzky developed a theory of Auger emission based on a Hubbard model. The original form of their theory is only applicable to filled band system and has been extended by many author to treat the unfilled band and multi-band cases. In his theory Sawatzky is led to the conclusion that when the effective Coulomb interaction $`U`$ in the Hubbard Hamiltonian is very large compared to the width of the valence band $`W`$, that is if $`U2W`$, the Auger spectra will display a relatively sharp quasi-atomiclike structure. The parameter $`U`$ was determined empirically from the experiments. The obtained values increase from light (V) to heavy (Zn) 3d-transition metals. The relatively large $`U`$ for Cu and Zn is consistent with the fact that these metals show quai-atomiclike sharply split structures in their valence Auger spectra, while Cr, Fe, and Ni display relatively broad bandlike features. The most interesting thing is that the change of the CVV Auger spectral line shape from bandlike to quasi-atomiclike characteristics across the transition metal series from left to right in the periodic table occurs dramatically at Cu and Ag, respectively, for 3d and 4d transition metals, rather than gradually from left to right across the whole series. Nevertheless, the theory of Cini and Sawatzky cannot give a quantitative prediction that the quasi-atomiclike CVV Auger spectra just start from Cu for the 3d transition metals and from Ag for the 4d transition metal, from which the d-band starts to be filled completely.

We will show by an ab initio calculation why the quasi-atomiclike CVV Auger spectra start from Cu and Ag respectively for the 3d and 4d series. The relaxation and screening effects are the main factors in our consideration. The relaxation and screening effects has been investigated by many authors since the late 1970’s. In the early study of Barth and Grossmann, considerable changes in the LDOS caused by the relaxation and screening effects was predicted by means of an empirical model. However, after taking the dynamical screening into account, the static screening around the core-ionized site has less influences on the spectra profiles of the x-ray emission and CVV Auger transition of the simple metals, resulting in the so-called final-state rule. The effects of screening on the Auger spectral line shape of metallic Mg was studied by Davies et al. also using an empirical method. Cluster method and transition state were applied by Kucherenko to the investigation of the influence of relaxation effects on the shape of the Auger spectra of metals. A modified excited atoms model was used to predict relaxation and Auger parameter shifts between free atoms and elemental solids for Na and Mg. The screening effect was also considered by Yuan et al. to find it’s influence on the spin polarization of Auger electrons from K and Cr metals. Most recently, Weightman discussed the screening and correlation effects in CVV and CCV Auger processes of Si. The localized nature of the final states and the delocalized nature of the screening in semiconductors have influences on both CVV and CCV Auger spectra profiles. In the present work, relaxation and screening effects will be studied by using a supercell method and a definite relation will be found between the occurrence of the bandlike or quasi-atomiclike CVV Auger spectra and the qualitatively different response of the valence band electrons to screen the core-hole. As examples, L3VV and M1VV Auger spectral profiles of Cu will be calculated to see to what extent the present theory can reproduce experimental observations.

## II Theoretical method

Both the initial and final Auger states are excited (mutually degenerate) N-electron states that can be described within a generalized density functional theory. The key idea of density functional theory resides in mapping the interacting N-electron system onto that of a noninteracting N-electron system having the same spin-resolved one-particle densities as the original one but moving in a modified external potential. The noninteracting wave function has the form of a Slater determinant. The approach used in the following is based on the assumption that the transition matrix elements describing the Auger process can, to a good approximation, be calculated by using the pertinent initial- and final-state determinants instead of the true N-electron wave function. As a consequence, the following calculations concern only one-electron states by which these Slater determinants differ. As for the electronic states of the metals we are considering, we employ the full-potential linearized augmented plane wave (FLAPW) code WIEN95 to calculate the itinerant valence and semi-core solutions to the Kohn-Sham equations. The FLAPW method requires a subdivision of the crystal into sufficiently large, but non-overlapping concentric spheres (atomic spheres) around the atomic nuclei and an interstitial region between these spheres. Inside the atomic sphere the one-electron state of band index $`n`$ is given by

$$\psi _n(ϵ_n,\stackrel{}{k},\stackrel{}{r})=\underset{L}{}\underset{\nu =0}{\overset{1}{}}c_{L\nu }^{(n)}(ϵ_n,\stackrel{}{k})R_{l\nu }(ϵ_l,r)Y_L(\widehat{\stackrel{}{r}})\chi _{\sigma _n}$$
(1)
where spherical harmonics are denoted by $`Y_L(\widehat{\stackrel{}{r}})`$, $`L=(l,m)`$. The quantity $`\chi _{\sigma _n}`$ represents a unit spinor for the spin orientation $`\sigma _n=\pm 1`$. The function $`R_{l0}(ϵ_l,r)`$ is regular at the origin and solves the radial part of the Kohn-Sham-type equation for $`E=ϵ_l`$, $`R_{l1}(ϵ_l,r)`$ denotes its normalized energy derivative.

The Auger transition rate $`P_{fi}^{\sigma _d}`$ can be cast into the Golden Rule form

$$P_{fi}^{\sigma _d}(a,d)\underset{\stackrel{\stackrel{}{k}^{},\stackrel{}{k},n^{},n}{\sigma _a,m_{s_a}}}{}M_{fi}^{(\sigma _d,\sigma _a,m_{s_a})}(\stackrel{}{k}^{}n^{};\stackrel{}{k},n)^2\delta (ϵ_dϵ_n^{}(\stackrel{}{k}^{})ϵ_n(\stackrel{}{k})+ϵ_a+\mathrm{\Delta }ϵ(\stackrel{}{k}^{}n^{};\stackrel{}{k},n))$$
(2)
where $`\sigma _d=\pm 1`$ refers to the two spin orientations of the outgoing electron. The spin quantum number of the core-hole spinor state $`\psi _a(\stackrel{}{r})`$ is denoted by $`m_{s_a}`$ ($`=\pm \frac{1}{2}`$) referring to the total angular momentum $`j_a=l_a+m_{s_a}`$ of the spin-orbit split core-hole doublet states. $`\mathrm{\Delta }ϵ(\stackrel{}{k}^{}n^{};\stackrel{}{k},n)`$ represents the non-averaged interaction between the two holes after the Auger transition occurs. It can be calculated by using the wave functions of the two concerned states:

$$\mathrm{\Delta }ϵ(\stackrel{}{k}^{}n^{};\stackrel{}{k},n)=\psi _b^{}(\stackrel{}{r}_1)\psi _c^{}(\stackrel{}{r}_2)\left|\frac{1}{|\stackrel{}{r}_1\stackrel{}{r}_2|}\right|\psi _b(\stackrel{}{r}_1)\psi _c(\stackrel{}{r}_2)+\delta _{\sigma _b,\sigma _c}EX$$
(3)
where $`\psi _b(\stackrel{}{r})`$ is given by Eq.(1). $`EX`$ represents the exchange part. By using the expansion given in Eq.(1), the above element can be expressed in details as:

$$\mathrm{\Delta }ϵ(\stackrel{}{k}^{}n^{};\stackrel{}{k},n)=\underset{L_b}{}\underset{L_c}{}\underset{L_b^{}}{}\underset{L_c^{}}{}\underset{L}{}\frac{4\pi }{2l+1}G(L_b^{},L_b,L)G(L_c,L_c^{},L)$$

$$\times \underset{\nu _b=0}{\overset{1}{}}\underset{\nu _c=0}{\overset{1}{}}\underset{\nu _b^{}=0}{\overset{1}{}}\underset{\nu _c^{}=0}{\overset{1}{}}c_{L_b\nu _b}^bc_{L_c\nu _c}^cc_{L_b^{}\nu _b^{}}^bc_{L_c^{}\nu _c^{}}^cF_{\nu _b\nu _c\nu _b^{}\nu _c^{}}(l_b,l_c,l_b^{},l_c^{})+\delta _{\sigma _b,\sigma _c}EX$$
(4)
in which $`G(L_b^{},L_b,L)`$ represent the Gaunt integrals and $`F_{\nu _b\nu _c\nu _b^{}\nu _c^{}}`$ is shorthand for

$$F_{\nu _b\nu _c\nu _b^{}\nu _c^{}}(l_b,l_c,l_b^{},l_c^{})=_0^{r_0}R_{l_b\nu _b}(r_1)R_{l_b^{}\nu _b^{}}(r_1)[\frac{1}{r_1^{l+1}}_0^{r_1}r_2^{l+2}R_{l_c\nu _c}(r_2)R_{l_c^{}\nu _c^{}}(r_2)dr_2$$

$$+r_1^l_{r_1}^{r_0}\frac{1}{r_2^{l2}}R_{l_c\nu _c}(r_2)R_{l_c^{}\nu _c^{}}(r_2)dr_2]dr_1.$$
(5)
With CVV Auger transitions one is dealing with a core-hole state that is, to a good approximation, confined to the pertaining atom. The intra-atomic transition, in which the final two holes located in the same atom with the initial core-hole, contributes the dominant part to the Auger spectra. Hence the integration over the $`r`$-dependent functions may be restricted to the atomic sphere of that atom without causing considerable errors. The matrix elements on the right-hand side of Eq.(2) can be split into two portions

$$M_{fi}^{(\sigma _d,\sigma _a,m_{s_a})}(\stackrel{}{k}^{},n^{};\stackrel{}{k},n)=D_{abcd}^{(m_{s_a})}\delta _{\sigma _a,\sigma _b}\delta _{\sigma _c,\sigma _d}E_{abcd}^{(m_{s_a})}\delta _{\sigma _a,\sigma _c}\delta _{\sigma _b,\sigma _d}$$
(6)
where $`D_{abcd}^{(m_{s_a})}`$ and $`E_{abcd}^{(m_{s_a})}`$ denote, respectively, the so-called direct and exchange portion of the transition matrix element. The details for the calculations of the transition matrix element can be found in our previous paper.

## III Result and discussion

It is well known that the CVV Auger spectra of transition metals with partially filled d-bands like Cr, Fe, Ni and Pd etc. show relatively broad bandlike features, while the spectra of transition metals with completely filled d-bands like Cu, Zn and Ag are conspicuous by sharp quasi-atomiclike structures. The approach used by Cini and Sawatzky to explain the quasi-atomiclike Auger spectra is based on a Hubbard-type Hamiltonian that contains the parameter $`U`$ describing the effective Coulomb interaction and another parameter $`W`$ referring to the band width. If $`U2W`$, it was shown by these authors that the two-hole density of states splits into a broad and a narrow structure. The occurrence of the latter is correlated with the observed quasi-atomiclike Auger peaks. By exploiting certain experimental findings it can be made evident that Cu and Zn are associated with a larger ratio $`U/2W`$ compared to the other 3d-transition metals.

The theory of Cini and Sawatzky can qualitatively explain the change from bandlike to quasi-atomiclike Auger emission as one goes from the light to the heavy 3d-transition metals. Nevertheless, due to the model Hamiltonian and the empirical parameters involved in their theory, they cannot predict in a sense of an ab initio way that the change of the CVV Auger spectrum from bandlike to quasi-atomiclike features occurs just from Ni to Cu rather than somehow earlier or later in the 3d transition series by noting the fact that the ratio $`U/2W`$ increases monotonously from Fe to Zn. We have therefore reexamined this problem from a first-principles point of view. Our considerations are based on the two-step model of the Auger electron emission. An initial core-hole is first generated by the absorption of an incoming photon or by impact with some other particle. If that core-hole exists long enough before the Auger transition occurs, the occupied valence states relax to screen the core-hole which results in a redistribution of the valence electrons, in particular within the atom that contains the core-hole.

In our theoretical treatment, a core-hole state can be obtained by simply putting one less electron in the considered core orbital. In order to make the interactions between the core-hole negligible, supercell method is employed, in which an enough large unit cell containing one atom with a core-hole and many other atoms without core-hole is repeated periodically, and we take electronic structure calculations with many chemically same atoms per unit cell. In our calculations, except for the unit cell being chosen much larger than the usual one there is not any change made on the real crystal structure, and except for one less electron being putted in a core orbital of a specific atom, there are not any other extra environmental conditions taken on the supercell. Therefore, after an enough large unit cell is used, we carry out an ab initio calculation. The accuracy of the calculation is examined by having the supercell results being the same as the simple crystal calculation when the core-hole state does not exist. We take the atom having the core-hole at the center of the unit cell, and take the unit cell large enough to have the LDOS of the atoms at the corner of the cell being nearly the same of the simple crystal. By this way, we have, in a unit cell, up to sixteen atoms for the Bcc and Hcp metals and thirty two atoms for Fcc crystals. The unit cell is a simply cubic one for Bcc and Fcc crystals, and a hexagonal one for the Hcp cases.

We first confine ourselves to describe the relaxed electron distribution after the core-hole excitation. The characteristics of the valence electronic states can be seen from the LDOS of the concerned atoms. The bandlike or quasi-atomiclike features of the Auger spectra can be extracted from the LDOS of the structural calculations. The valence band was appropriately filled higher up to ensure charge neutrality of the system. This is just equal to exciting the core electron to the valence band instead of the vacuum states. From Figs. 1 to 9, we show the LDOS obtained for Sc, Ti, Cr, Fe, Ni, Cu, Zn, Pd and Ag to see the changes of the LDOS induced by the existence of a core-hole from light to heavy elements across the 3d transition series, in particular the changes of the LDOS from Ni to Cu and from Pd to Ag as examples of the transition between the two kind responses to screen the core-hole. The plots refer to the density of states of the pertinent atom with a core-hole by the solid lines, to that of the atoms at the corner of the unit cell without the core-hole by the dot lines, and to the LDOS of the perfect crystals by the long-short dashed lines. Obviously, from Sc to Ni and Pd the relaxation only changes the distribution of the density of states within the valence band, although much higher values of the LDOS are observed at the bottom of the d-bands for Ni and Pd, which will result in a relatively narrow Auger line shape. In contrast to the above metals, for Cu, Zn and Ag the relaxation leads to a sharply peaked structure strongly shifted away from the original d-band complex. While the latter contains sizable p-type portions, the peaked structure is almost purely d-type. The position of the sharp structure falls into the gap between the onset of the s-p valence band and the lower lying 3p-core level band. If one could gradually enlarge the unit cell, the peak would more and more attain the form of a delta-function reflecting the fact that one is dealing with a d-type quasi-atomiclike impurity state. Therefore, the Auger transition closely resembles that of a free atom. The quasi-atomiclike splitting one observes with the respective peak can hence easily be understood as a final state effect that results from the coupling in the open 3d-shell after the Auger transition has taken place. Spin polarized calculations are carried out for Cr, Fe and Ni to consider the antiferromagnetic and ferromagnetic properties of these metals.

The difference response of the valence electrons to the relaxation effects comes from the different occupations of the screening electrons to s and p or d orbitals. For the full filled d-band metals, the screening electrons can only go to the s and p orbitals, which lies above the d-band, and the strong core potential on the d-band cannot be screened effectively. Due to the strong attractive core potential, the d-band moves towards a much lower energy and display a typical localized state characteristics. For the partially filled d-band metals, the screening electrons mainly occupy the empty d orbitals resulting in a more effective screening on the core attractive potential for the d-band, and the band structure of the d electrons remains unchanged with a definite width of the band. As examples, we consider the changes of the valence charge inside the atomic sphere caused by relaxation for Pd and Ag. The valence charge inside the atomic sphere with the core-hole increases 1.003 and 0.718 for Pd and Ag respectively. The increased charge of 1.003 of Pd distributes 0.039 in s-wave, 0.042 in p-wave, and 0.921 in d-wave, while the increased charge of 0.718 of Ag has 0.150 in s-wave, 0.159 in p-wave and 0.408 in d-wave. The results support the fact that for Pd most of the increased charge to screen the core attractive potential comes from the d partial waves, while for Ag most of the increased charge to screen the core attractive potential comes from the s and p partial waves and the main part is outside the atomic sphere. Because of the very small DOS at the Fermi energy, the screening radius of Ag is much larger than that of Pd, i.e. we have the delocalized nature of screening for the full filled d-band transition metals. The increased d partial charge inside the atomic sphere for Ag is mainly attributed to the contraction of the d orbital caused by the strong core attractive potential.

As examples, we also calculated the L3MM and M1VV Auger spectra of Cu as described by the Golden Rule of Eq.(2). In the calculation, if we neglect the Coulomb interaction between the two final holes, we will have an $`\delta `$-function type spectra as a result of the self-convolution of the LDOS shown in Fig. 6 by the solid line. In Figs. 10 and 11, we give the calculated Auger spectra by including the $`\mathrm{\Delta }ϵ`$ in Eq.(2). The result shows some structures that is similar to those obtained by the experiments. The structures and their separations observed and labeled as B, D and E by Madden et al. for the L3VV transition are reproduced quite well by our calculations. Difference in the details of the relative height of the peaks B and E can be found between our theory and the experiment of Madden et al., but the relative intensities of B and E agree much better with the latest measured result of Sarma et al. with subdued satellites in the left side of the main peak D. Please be noted that the L3VV and M1VV spectra are obtained with different electronic wavefunctions, which are calculated by using the supercell model with a core-hole, respectively, in L3 and M1 core orbitals. Apparent difference between the L3VV and M1VV spectral profiles are revealed by both the present theory and the experiment.

The Auger spectra obtained without the screening effects is also presented in Figs. 10 and 11 by the dashed lines. It is obvious that the much more broader line shape cannot reproduce the experimental observations. The main features of the L3MM and M1VV Auger spectra of Cu is the relatively sharp peaks, which is called atomiclike and corresponds to the localized characteristics of the concerned electron states. The separated peaks, for example, of the L3MM Auger spectra is the multiplet split caused by the hole-hole interaction in the final state. With a core-hole, the localization of the initial states for the full filled d-band transition metals have been seen clearly from the LDOS in the Figs. 6,7 and 9. The position of the localized initial states are well below the normal valence band. After the Auger transition, there is not hole in the core, but there are two holes in the final states. If the dynamical screening is as significant as in the simple sp metals, the final two hole states should be very close to the valence electron states of the ground metal. Nevertheless, the dynamical screening in the full filled d-band transition metals is much less effective than that in the simple metals. The reason will be given in the following discussions. Therefore, the final two hole states of the CVV Auger transition of Cu should be much more localized compared with the ground valence states. In order to simplify the calculations( with orthogonal orbitals), we use the initial states, in a good approximation, to replace the true final orbitals. The multiplet split caused by the hole-hole interaction in the final state is also taken into account in the present treatment by including the $`\mathrm{\Delta }ϵ`$ term in Eq.(2), and the present calculations are not exactly one-electron model in the normal sense. Even in the normal one-electron model, one usually does not give the same results with and without the core-hole screening. According to Lander, the Auger spectral line shape of a CVV Auger transition is determined by the self-convolution of the LDOS. We have shown that the LDOS’s of the full filled d-band transition metals with and without the core-hole screening are dramatically different. The more broader line shape of the dashed lines in Figs. 10 corresponds to the much wider valence band of the perfect crystal, and the relatively higher intensity of the right peak is also consistent with the shape of the LDOS. We do not give the absolute values of the kinetic energy of the Auger electron, because the local-density-approximation (LDA) cannot predict reliable energy distance between core state and valence band.

In the present study, we did not consider the competing of the Auger emission to the screening because of the fact that in most metals the valence screening is a faster process than a CVV Auger emission. We did not consider the dynamical screening either. The dynamical screening would most likely have some influences on the Auger emission spectra. In some previous studies of the dynamical screening effect, final state rule had been arrived for simple metals by using a dynamical approach. The rule states that the CVV Auger spectral profiles of the simple metals are most determined by the LDOS of the ground state valence band and that the screening effect around the core-hole state before the Auger transition are compensated significantly by the dynamical screening. Nevertheless, this conclusion derived for simple metals cannot be applied to the transition metals without modifications, because some of the transition metals, for examples Cu and Zn, have quite different valence band structure. For these transition metals, the density of state at the Fermi level has very small values compared with the simple metals and other transition metals with partially filled d-band. Therefore, the screening behavior of these transition metals is somehow like to that in semiconductors, which results in localized final states and delocalized screening on the core-hole before the Auger transition and on the valence double hole after the Auger transition. When we apply the final state rule to the transition metal like Cu and Zn with a full filled d-band, the final states should be a localized atomiclike impurity states rather than the ground state of the metals. This kind of final states satisfy the requirement of Cini-Sawatzky theory for the occurrence of the atomiclike CVV Auger spectra naturally, because of the very small band width of the localized states. For the simplicity of the calculations, we use the initial states with a core-hole as the final states. The dynamical screening will cause changes in the details of the Auger spectral profiles we presented in Fig.10 and 11, but the left improvement between theory and experiment will not be dramatic or qualitative.

In conclusion, it may be stated that the occurrence of bandlike and quasi-atomiclike features of the CVV Auger spectral line shape across the 3d and 4d transition metals can be correlated with the distinctly different behavior of d-transition metals in screening a core-hole, the mechanism crucially depending on whether their d-bands are partially or completely filled.

###### Acknowledgements.

The author is very grateful to the very helpful discussion with L. Fritsche. This work was supported by the National Science Fund for Distinguished Young Scholars under Grant No. 10025416 and also by the National Natural Science Foundation of China under Grant No. 19974075 and 59971064.
Figure Captions:

FIG. 1. Local density of states (LDOS) of Sc metal. The solid line refer to the atom in the center of the unit cell with a core-hole, the dot line to the atoms at the corner of the unit cell, and the long-short dashed line to the atom in a perfect crystal. The Fermi energy is chosen to be zero and indicated by the vertical thin long dashed line.

FIG. 2. Same as Fig. 1 but for Ti.

FIG. 3. Same as Fig. 1 but for Cr. Please note that a spin-dependent calculation has been performed to consider the antiferromagnetic property of the metal below $`T_N`$.

FIG. 4. Same as Fig. 1 but for Fe. Please note that a spin-dependent calculation has been performed to consider the ferromagnetic property of the metal.

FIG. 5. Same as Fig. 1 but for Ni. Please note that a spin-dependent calculation has been performed to consider the ferromagnetic property of the metal.

FIG. 6. Same as Fig. 1 but for Cu. Please note that an additional $`\delta `$-function type structure is generated far below the original d-band for the atom with a $`L_3`$ core-hole, which indicates that localized physical impurity states are generated by the strong attractive core potential.

FIG. 7. Same as Fig. 1 but for Zn. Please note that similar structure has been generated as in the case of Cu.

FIG. 8. Same as Fig. 1 but for Pd. Please note that relatively sharp structure appears at the bottom of the d-band for the atom with a $`L_3`$ core-hole, but the band feature does not change anymore, reflecting the fact that Pd is not a full-filled d-band metal.

FIG. 9. Same as Fig. 1 but for Ag. The existence of a core-hole affects the valence electrons in a similar way as for Cu and Zn.

FIG. 10. The $`L_3VV`$ Auger spectra of Cu. The solid line refer to the results with the influence of the core-hole state, the dashed line to the results of a perfect crystal calculation.

FIG. 11. The same as in Fig.10 but for the $`M_1VV`$ Auger spectra of Cu.

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