A Full-Potential Local-Orbital Approach to the Density-Functional Calculations of Solids

Abstract

A full-potential linear-combination-of-atomic-orbitals method based onthe density-functional theory developed in the field of the molecularscience is extended to the density-functional calculations ofsolids. It is shown that the method is also useful for studying both thestructural and electronic properties of solids. The interatomicdistances of graphite and hexagonal boron nitride are calculatedwithin the error of less than 1%. Also, the atomization energies and the elastic constants are properly reproduced by the present method.