Abstract
The purpose of this review is to describe some spectacular effects of many-electron interactions in certain core levels in heavy atoms, as well as to give an overview of closely related phenomena in molecules, solids and adsorbates. The central concept will be what we shall call giant Coster-Kronig (gCK) fluctuation and decay of a hole level, involving ineraction of a single hole with configurations with primarily two holes and one excited electron. In systems with an open “valence shell” structure. i.e. with empty levels spacially as compact as the occupied ones, the interaction process can become extremely strong and lead to a breakdown of the one-electron picture. In some cases, there is even a complete breakdown of the quasi-particle picture, in which case the spectral strength has no prominent discret features and rather shows a continuum-like distribution.
The breakdown of the one-electron picture can be associated with symmetry breaking and localization, in a wide sense, of the hole. Due to the gCK fluctuation process (configuration interaction), a hole has to be described in terms of a wave-packet of one-electron symmetry states. As a consequence, in a number of cases, an atomic hole cannot be confined to a proper subshell but will move in a polarized subshell. In molecules, a hole will often not be confined to a molecular symmetry orbital but will be localized to varying degrees. Finally, in a metal, a hole in a narrow band often cannot be described in terms of extended states, in which case the non-validity of a ground state band picture may show up as band narrowing or shifted band structure. Particularly spectacular effects of localization occur in the case of two holes in a narrow band.
Examples of atomic levels showing very strong many-electron effects are 4 s, 4 p-like holes in Cd to Gd and 5 s, 5 p-like holes in Bi to Pu, where the gCK process takes the form ns ⇆ np5nd9nf,ɛf and np5 ⇆ nd8nf,cf, with n=4 and 5, resp. These spectra represent a partial or complete breakdown of the quasi-particle picture. In molecules one has found a large number of cases of partial or complete breakdown of the quasi-particle picture in the inner valence region of e.g. N2, N2O4, C2H2, CS2, to mention only a few examples. This type of behaviour seems to be the rule rather than the exception due to the high density of two-hole-one-electron levels in the inner valence region. Finally, in metallic Ni a hole in the 3 d-valence band has been found to show pronounced effects of localization, giving rise to a narrowing of the 3 d-band in comparison with the calculated ground-state band structure.
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10 References
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It should be noted that the relevant approximation scheme for the self-energy depends on whether one considers core or inner-valence holes or outer-valence holes. In the latter case, Fermi sea correlations (ground-state correlations) are relatively more important than relaxation and screening which, as a reasonable approximation, can be neglected in the intermediate states in the self-energy. Instead, it is important to include the ground-state correlation part (Fig. 9 g) when solving the Dyson equation (Eq. (15)), which then leads to the inclusion of certain types of higher excitations. Cederbaum and coworkers have found this procedure to give accurate results for outer-valence levels. On the other hand, for inner-valence (or core) levels, relaxation and screening in the intermediate 2 h-1 p levels are very important and have to be considered, as discussed above
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Recently, Davis, L. C., Feldkamp, L. A.: Solid State Commun. 34, 141 (1980) have obtained excellent agreement with the experimental valence band XPS spectrum, including the 6 eV satellite, by using the self-energy of a localized 3 p-hole to approximately represent the self-energy of a 3d-hole and to evaluate the effects on the 3 d-band structure. This is in agreement with the discussion in ref. 175). See also Feldkamp, L. A., Davis, L. C.: Phys. Rev. B. 22, 3644 (1980); 22, 4994 (1980), and Treglia, G., Ducastelle, F., Spanjaard, D.: Phys. Rev. B 21, 3729 (1980) for detailed discussions and further references
Fuggle, J. C., Umbach, E., Menzel, D., Wandelt, K., Brundle, C. R.: Solid State Commun. 27, 65 (1978)
Bancroft, G. M., Boyd, B. D., Creber, D. K.: Inorg. Chem. 17, 1008 (1978)
Ellis, D. E., Baerends, E. J., Adachi, H., Avrill, F. W.: Surface Sci. 64, 649 (1977)
Baerends, E. J., Ros, P.: Int. J. Quant. Chem. S 12, 169 (1978)
Loubriel, G.: Phys. Rev. B 20, 5339 (1979)
Domcke, W., Cederbaum, L. S., Schirmer, J., von Niessen, W.: Phys. Rev. Lett. 42, 1237 (1979)
An experimental Ni(CO)4 spectrum has not yet been published (Brundle, C. R., to be published) but appears to be quite similar to that of Cr(CO)6, which we therefore use as an illustration (Fig. 67).
Kim, B.-I., Adachi, H., Imoto, S.: J. Electron Spectr. 11, 349 (1977)
After this article was completed, H.-J. Freund has drawn my attention to some recent theoretical work that I was not aware of. In the case of free CO, Rodwell, W. R., Guest, M. F., Darko, T., Hillier, I. H., Kendrick, J.: Chem. Phys. 22, 467 (1977) have correctly treated the 1 π → 2 π shake-up excitations in C(1 s) ionization, and also discussed assignments of the higher-lying shake-up levels (cf. Section 7.3). In the case of transition-metal (TM) carbonyls and CO-TM adsorbate systems, Bagus, P. S., Herman, K.: Surf. Sci. 89, 588 (1979) have calculated ground and excited levels of NiCO, and Mitcheson, G. R., Hillier, I. H.: J. Chem. Soc. (Farad. Trans. II) 75, 929 (1979) the same for Ni(CO)4. The problem of shake-down satellites in the core level spectrum of para-nitroaniline206) has recently been studied theoretically by Freund, H.-J. and Bigelow, R. W.: Chem. Phys. (in press) both for the vapour and condensed phases. An extensive discussion of TM-carbonyl and TM-CO adsorbate spectra has been given by Freund, H.-J., Plummer, E. W.: Phys. Rev. B (in press) (see this paper for further references). Among other things the authors conclude that a correct treatment of the 1 π → 2 π intra-CO shake-up levels leads to an interpretation of the main line and intense, low-lying satellite in terms of metal-CO charge transfer and shake-up in the metal-CO bonding region. This corroborates the conclusions of the qualitative discussion in Section 8.4 and speaks against the interpretation of Loubriel205). Finally, many-body theory and Green's function techniques have indeed been applied recently to a description of core and valence spectra of TM-carbonyls and adsorbate systems by Saddei, D., Freund, H.-J., Hohlneicher, G.: Surf. Sci. 95, 527 (1980); Chem. Phys. (in press)
Bancroft, G. M., Malmqvist, P.-Å., Svensson, S., Basilier, E., Gelius, U., Siegbahn, K.: Inorg. Chem. 17, 1595 (1978)
Bagus, P. S., Freeman, A. J., Sasaki, F.: Phys. Rev. Lett. 30, 850 (1973).
For a discussion of the history of the problem and for further and detailed references, see ref.213)
LaVilla, R. E.: Phys. Rev. A 17, 1018 (1978)
Boring, M., Cowan, R. D., Martin, R. L.: Phys. Rev. B 23, 445 (1981)
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Wendin, G. (1982). Breakdown of one-electron pictures in photoelectron spectra. In: Breakdown of the One-Electron Pictures in Photoelectron Spectra. Structure and Bonding, vol 45. Springer, Berlin, Heidelberg. https://doi.org/10.1007/BFb0111504
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