Study of the Electronic Structure of ReO3and its Pressure Dependence by the Korringa-Kohn-Rostoker Method

Abstract

Energy bands of the simple cubic metallic compound rhenium trioxide have been calculated by using the Korringa-Kohn-Rostoker method. The crystal potential has been constructed in the muffin-tin approximation from overlapping atomic charge densities and full Slater exchange. As a result of the muffin-tin approximation, the rhenium $d$ band comes out too narrow, but the band ordering and the Fermi-surface geometry agree well with the more elaborate calculations. The calculation has been done for both an equilibrium lattice and a compressed lattice, and the changes in Fermi-surface geometry have been investigated. It is found that the logarithmic derivatives of some de Haas-van Alphen frequencies with respect to pressure depart markedly from the free-electron scaling predictions, in agreement with the experimental results.