A density functional study of lithium bulk and surfaces

TL;DR

This study uses advanced computational methods to accurately predict the bulk and surface properties of lithium, validating results against experimental data and exploring the effects of numerical convergence and finite temperature conditions.

Contribution

It provides a comprehensive density functional and Hartree-Fock analysis of lithium's properties, including convergence studies and finite temperature effects, with results matching experimental data.

Findings

Converged calculations accurately reproduce lithium's cohesive properties.

Elastic constants, band structure, and surface energies align with experimental data.

Finite temperature DFT effects are explored for lithium surfaces.

Abstract

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.