Band-overlap metallization of BaS, BaSe, and BaTe
- 15 May 1984
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 29 (10), 5836-5839
- https://doi.org/10.1103/physrevb.29.5836
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%.Keywords
This publication has 19 references indexed in Scilit:
- Density-Functional Theory of the Energy GapPhysical Review Letters, 1983
- Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative DiscontinuitiesPhysical Review Letters, 1983
- Beyond the local-density approximation in calculations of ground-state electronic propertiesPhysical Review B, 1983
- Simplified self-interaction correction applied to the energy bands of neon and sodium chloridePhysical Review B, 1983
- High-pressure phase transition in BaSePhysical Review B, 1983
- Self-interaction correction to density-functional approximations for many-electron systemsPhysical Review B, 1981
- Pressure induced metallization of SrO and BaO: Theoretical estimate of transition pressuresGeophysical Research Letters, 1980
- Pressure-induced phase transformation in BaSSolid State Communications, 1980
- Cohesive properties of metallic compounds: Augmented-spherical-wave calculationsPhysical Review B, 1979
- Explicit local exchange-correlation potentialsJournal of Physics C: Solid State Physics, 1971