ELECTRONIC-STRUCTURE AND BONDING OR ULTRALIGHT LIMG

Electronic structure calculation using the Tight Binding Linear Muffin Tin Orbital (TB-LMTO) method has been performed for ultralight LiMg a lloys. The band structure, density of states, valence electron charge density and Fermi surface have been computed. The lattice constant, co hesive energy, heat of formation at the equilibrium lattice constant, and bulk modulus are in agreement with available experimental and theo retical results. The calculation shows charge transfer from Mg to Li s ite in agreement with positron annihilation experiment of Y. Tsuchiya et al. (J. Phys. F8, L29 (1978)). (C) 1997 Elsevier Science S.A.