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Dynamical effects in X-ray spectra and the final-state rule

von Barth, Ulf LU and Grossmann, Günter LU (1982) In Physical Review B (Condensed Matter and Materials Physics) 25(8). p.5150-5179
Abstract
The dynamical theory of X-ray spectra due to Nozieres and De Dominicis (ND, 1969) is evaluated here numerically for numerous model systems including cases where the core-hole potential possesses a bound state. It is shown that the resulting emission spectra obey the final-state rule rather accurately. An approximate but analytical derivation of this rule is given which provides insight into the mechanisms leading to the final-state rule. The evaluations are performed with the use of two methods, one based on an integral equation together with a separable core-hole potential and the other based on determinantal wave functions for a finite number (N) of electrons in a box. The equivalence of the two methods is demonstrated both formally and... (More)
The dynamical theory of X-ray spectra due to Nozieres and De Dominicis (ND, 1969) is evaluated here numerically for numerous model systems including cases where the core-hole potential possesses a bound state. It is shown that the resulting emission spectra obey the final-state rule rather accurately. An approximate but analytical derivation of this rule is given which provides insight into the mechanisms leading to the final-state rule. The evaluations are performed with the use of two methods, one based on an integral equation together with a separable core-hole potential and the other based on determinantal wave functions for a finite number (N) of electrons in a box. The equivalence of the two methods is demonstrated both formally and numerically. By comparing them the authors prove the finite-N approach to be accurate already for rather small N. They also show that a separable potential does not give rise to any spurious results but can actually be chosen to yield the same ND spectrum as a local potential. The ND theory of X-ray photoemission spectra is discussed and from calculations of the exponent function α(ω) for several model systems closely corresponding to simple metals the authors conclude the equivalence of this theory and its asymptotic approximation as far as the extraction of asymmetry indices is concerned. Recent criticism of the major conclusions reached here and in previous work is refuted.(61 refs) (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review B (Condensed Matter and Materials Physics)
volume
25
issue
8
pages
5150 - 5179
publisher
American Physical Society
external identifiers
  • scopus:0000911973
ISSN
1098-0121
DOI
10.1103/PhysRevB.25.5150
language
English
LU publication?
yes
id
b4787fc9-d75d-4c96-ac4f-90bdaa92ee7b (old id 8831987)
date added to LUP
2016-03-04 09:46:07
date last changed
2017-02-26 04:27:47
@article{b4787fc9-d75d-4c96-ac4f-90bdaa92ee7b,
  abstract     = {The dynamical theory of X-ray spectra due to Nozieres and De Dominicis (ND, 1969) is evaluated here numerically for numerous model systems including cases where the core-hole potential possesses a bound state. It is shown that the resulting emission spectra obey the final-state rule rather accurately. An approximate but analytical derivation of this rule is given which provides insight into the mechanisms leading to the final-state rule. The evaluations are performed with the use of two methods, one based on an integral equation together with a separable core-hole potential and the other based on determinantal wave functions for a finite number (N) of electrons in a box. The equivalence of the two methods is demonstrated both formally and numerically. By comparing them the authors prove the finite-N approach to be accurate already for rather small N. They also show that a separable potential does not give rise to any spurious results but can actually be chosen to yield the same ND spectrum as a local potential. The ND theory of X-ray photoemission spectra is discussed and from calculations of the exponent function α(ω) for several model systems closely corresponding to simple metals the authors conclude the equivalence of this theory and its asymptotic approximation as far as the extraction of asymmetry indices is concerned. Recent criticism of the major conclusions reached here and in previous work is refuted.(61 refs)},
  author       = {von Barth, Ulf and Grossmann, Günter},
  issn         = {1098-0121},
  language     = {eng},
  number       = {8},
  pages        = {5150--5179},
  publisher    = {American Physical Society},
  series       = {Physical Review B (Condensed Matter and Materials Physics)},
  title        = {Dynamical effects in X-ray spectra and the final-state rule},
  url          = {http://dx.doi.org/10.1103/PhysRevB.25.5150},
  volume       = {25},
  year         = {1982},
}