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Free-electron-gas exchange correlation in the calculated multiplet splittings ofs-core levels in3dtransition metals and rare-earth elements

Authors :
A. C. Pavão
A. C. Ferraz
J. C. Rodrigues
J. R. Leite
Source :
Physical Review B. 16:978-984
Publication Year :
1977
Publisher :
American Physical Society (APS), 1977.

Abstract

A local approximation to the exchange-correlation effects is used in a detailed calculation of the $s$-core binding-energy splittings for the $3d$ transition elements and rare-earth series. Our approach to the many-body problem is a single-particle model based on an effective wave equation with the mass operator instead of the simpler exchange operator of Hartree-Fock theory. By treating the exchange-correlation effects (mass operator) in a form of an effective local potential in the free-electron gas, the splittings are calculated in the framework of the self-consistent-field method applied to free ions. The results are in good agreement with x-ray photoemission experimental data taken for $3d$ transition and rare-earth ionic compounds and metals.

Details

ISSN :
05562805
Volume :
16
Database :
OpenAIRE
Journal :
Physical Review B
Accession number :
edsair.doi...........e91eca0afb0995aa3f57144e03de7b0f
Full Text :
https://doi.org/10.1103/physrevb.16.978