A Fully Relativistic Full-Potential LCAO Method for Solids

Abstract

We present a fully relativistic full-potential linear-combination-of-atomic-orbitals method for solids based on the density-functional theory within the local-density approximation. We solve the Dirac-Kohn-Sham equations directly, handling not only the indirect relativistic effect but also the effect due to the spin-orbit coupling self-consistently. We apply the present method to Au and InSb and compare the results with those of experimental and other theoretical studies. Consequently, we show that the agreement is good and the present method is capable of obtaining reliable results in studying the structural and electronic properties of solids.