A Systematic Study on Electronic and Thermodynamical Properties of Some LiM (M= Ag, Hg and Tl) Intermetallics

Abstract

Binary intermetallic system, Li-M (M=Ag, Hg and Tl) has been systematically evaluated and optimized using self consistent tight binding linear muffin tin orbital (TB-LMTO) method under ambient conditions. The lattice constant, bulk modulus and its pressure derivative were calculated. The lattice constants were calculated to be 3.05, 3.20 and 3.34 Å and bulk modulii were predicted to be 61.8, 50 and 37.8 GPa, for LiAg, LiHg and LiTl, respectively. Electronic band structures, partial and total densities of states were derived in B 2 (CsCl) phase for the first time. The band structures show metallic character and conductivity was mostly governed by Lid and M-d states. Furthermore, Debye temperature, Grüneisen constant and molar heat capacity in terms of coefficients of the electronic and lattice heat capacities were estimated.