A density functional study of lithium bulk and surfaces

Preprint

2 July 1999

preprint
Published by arXiv in arXiv

https://doi.org/10.48550/arXiv.cond-mat/9907031

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.

Keywords

DENSITY FUNCTIONAL THEORY
COHESIVE PROPERTIES
BULK AND SURFACES
ELASTIC CONSTANTS
BAND STRUCTURE
APPROXIMATIONS
LITHIUM BULK
PROPERTIES

All Related Versions

Version 1, 1999-07-02, ArXiv
Published version: Journal of Physics: Condensed Matter, 11 (26), 5007.

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