Electronic structure and bonding of ultralight LiMg

Abstract

Electronic structure calculation using the Tight Binding Linear Muffin Tin Orbital (TB-LMTO) method has been performed for ultralight LiMg alloys. The band structure, density of states, valence electron charge density and Fermi surface have been computed. The lattice constant, cohesive energy, heat of formation at the equilibrium lattice constant, and bulk modulus are in agreement with available experimental and theoretical results. The calculation shows charge transfer from Mg to Li site in agreement with positron annihilation experiment of Y. Tsuchiya et al. (J. Phys. F8, L29 (1978)).