A density functional study of lithium bulk and surfaces

Details A density functional study of lithium bulk and surfaces A density functional study of lithium bulk and surfaces

1999-07-02

arxiv.org/abs/cond-mat/9907031v1

Physics

Condensed Matter

Materials Science

to appear in J. Phys.: Condensed Matter

Scientific paper

10.1088/0953-8984/11/26/305

We report the bulk and surface properties of lithium computed within a full potential LCGTO 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.

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