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Consistent Evaluation of Long‐Range and Short‐Range Contributions to the Quasi‐Particle Energies of Transition Metal Solids
Author(s) -
Böhm M. C.
Publication year - 1985
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221270120
Subject(s) - range (aeronautics) , electron , relaxation (psychology) , particle (ecology) , field (mathematics) , chemistry , electronic correlation , atomic physics , physics , condensed matter physics , materials science , quantum mechanics , mathematics , psychology , oceanography , pure mathematics , composite material , geology , social psychology
The validity of widely‐used approximations for the determination of quasi‐particle (QP) energies in solids with transition metal atoms is critically investigated. It is shown that the combination of “true” many‐body procedures for the description of the long‐range (LR) contributions and mean‐field (electronic relaxation) corrections for spatially localized short‐range (SR) reorganizations is insufficient for strongly metal‐centered n d electrons. The influence of electronic correlation in localized holes is so strong that these elements cannot be neglected in comparison to orbital relaxation. Interrelations as well as differences between perturbational expansions beyond the Hartree‐Fock picture in the LR and SR regimes are discussed. The significance of physically feasible LR and SR contributions to the total QP energies of the solid is analyzed. Simplified relations are given to estimate improved SR contributions to the quasi‐particle spectrum of complex solids.