Local-density-functional methods in two-dimensionally periodic systems. Hydrogen and beryllium monolayers

Abstract

A new computational approach to calculating the electronic structure of thin films is presented in detail. The local-density-functional formalism in the linear combination of atomic orbitals approximation is used. The self-consistent solution of the resulting secular equations is made tractable through the use of efficient fitting procedures to approximate the charge density and its cube root. Feasibility is demonstrated by calculational results for an atomic hydrogen monolayer and an atomic beryllium monolayer. Comparison of the beryllium results with known experimental data on the beryllium surface and other calculations gives respectable agreement.