Electronic structure and structural phase stability in BaS, BaSe, and BaTe

Abstract

The self-consistent scalar-relativistic band structures for BaS, BaSe, and BaTe in NaCl-type and CsCl-type structures were obtained using the tight-binding linear muffin-tin orbital method. From atomic-sphere approximation (ASA) total-energy calculations the structural phase stability in these compounds has been studied. The equilibrium lattice constant for all three compounds agrees well with the experimental results. The pressures at which these compounds undergo a structural phase transition from NaCl-type to CsCl-type were calculated. The calculated pressures and volumes at transition agree well with the experimental results. The energy band gaps at ambient conditions in the NaCl-type structure and the volume dependence of band gaps in the CsCl-type structure were calculated. In addition the pressures and the volumes at which band overlap metallization occurs were also calculated and compared with experimental and other theoretical results.