Band-overlap metallization of BaS, BaSe, and BaTe

A. E. Carlsson, J. W. Wilkins

Research output: Contribution to journalArticlepeer-review

67 Scopus citations

Abstract

The insulator-metal transition volumes for BaS, BaSe, and BaTe are calculated for the first time, using the self-consistent augmented-spherical- wave technique. The metallization transition volumes are smaller than those corresponding to the NaCl CsCl structural transitions, but 10-15% larger than those obtained by the Herzfeld dielectric theory. The calculated equilibrium energy gaps in the NaCl structure underestimate the measured ones by 50-60%.

Original languageEnglish
Pages (from-to)5836-5839
Number of pages4
JournalPhysical Review B
Volume29
Issue number10
DOIs
StatePublished - 1984

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