Structural, electronic, elastic, thermodynamic and phonon properties of LaX (X = Cd, Hg and Zn) compounds in the B2 phase

Abstract

The ab initio computations have been performed to examine the structural, elastic, electronic and phonon properties of cubic LaX (X = Cd, Hg and Zn) compounds in the B2 phase. The optimized lattice constants, bulk modulus, and its pressure derivative and elastic constants are evaluated and compared with available data. Electronic band structures and total and partial densities of states (DOS) have been derived for LaX (X = Cd, Hg and Zn) compounds. The electronic band structures show metallic character; the conductivity is mostly governed by La-5d states for three compounds. Phonon-dispersion curves have been obtained using the first-principle linear-response approach of the density-functional perturbation theory. The specific heat capacity at a constant volume C-V of LaX (X = Cd, Hg and Zn) compounds are calculated and discussed.