A density functional study of lithium bulk and surfaces

We report the bulk and surface properties of lithium computed within a full -potential linear combination of Gaussian-type orbitals formalism using bot h density functional theory and the Hartree-Fock approximation. We examine the convergence of computed properties with respect to numerical approximat ions and also explore the use of finite-temperature density functional theo ry. We demonstrate mat fully converged calculations reproduce cohesive prop erties, elastic constants, band structure, and surface energies in full agr eement with experimental data and, where available, previous calculations.