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Self‐consistent embedded‐cluster calculations of the electronic structure of alkaline earth fluorides in the hartree‐fock‐slater approximation
Author(s) -
Amaral N. C.,
Maffeo B.,
Guenzburger Diana
Publication year - 1983
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.2221170114
Subject(s) - cluster (spacecraft) , alkaline earth metal , ionic bonding , electronic structure , electronic band structure , chemistry , ion , atomic physics , hartree–fock method , crystal (programming language) , ionic crystal , alkali metal , molecular physics , computational physics , computational chemistry , physics , condensed matter physics , computer science , organic chemistry , programming language
Abstract Molecular orbital calculations are performed for clusters representing the CaF 2 , SrF 2 , and BaF 2 ionic crystals. The discrete variational method is employed, with the Xα approximation for the exchange interaction; a detailed investigation of different models for embedding the clusters in the solids led to a realistic description of the effect of the neighbour ions in the infinite crystal. The results obtained are used to interpret optical and photoelectron data reported in the literature. In the case of CaF 2 , comparisons are made with existing band structure calculations.