A density functional study of lithium bulk and surfaces

Abstract

We report the bulk and surface properties of lithium computed within a full-potential linear combination of Gaussian-type orbitals formalism using both density functional theory and the Hartree-Fock approximation. We examine the convergence of computed properties with respect to numerical approximations and also explore the use of finite-temperature density functional theory. We demonstrate that fully converged calculations reproduce cohesive properties, elastic constants, band structure, and surface energies in full agreement with experimental data and, where available, previous calculations.