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 B2 (CsCl) phase for the first time. The band structures show metallic character and conductivity was mostly governed by Li-d 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.
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