Cohesive and electronic properties of ordered Li-Al intermetallic compounds

Abstract

Self-consistent electronic structure calculations have been performed on ordered lithium-aluminium compounds using the tight-binding linear muffin-tin orbital (TBLMTO) method. The FCC-based ground-state superstructures (namely Ll2 and Ll0 structures) show some systematic trends in their cohesive and electronic properties, which are in reasonably good agreement with the available experimental data. We have also compared the density of states, band structures and total ground-state energies of equiatomic AlLi compounds, between the FCC-based Ll0 structure and the BCC-based B32 structure. While the former shows a two-dimensional metallic behaviour, the latter shows a resemblance to a tetrahedral-bonded covalent solid, and is more stable. After detailed comparison with some recent LAPW calculations, we conclude that the TBLMTO method can be used as an efficient and reasonably accurate first-principles tool for studying the phase stability and chemical bonding in ordered intermetallic compounds.