Electronic, elastic, thermodynamical, and dynamical properties of the rock-salt compounds LaAs and LaP

摘要: We have studied the structural, elastic, electronic, thermodynamical and vibrational properties of LaAs LaP in rock-salt (B1) structure by performing ab initio calculations within local-density approximation (LDA). Some basic physical properties, such as lattice constant, bulk modulus, cohesive energy, second-order elastic constants (Cij), electronic band structures, phonon frequencies, are calculated compared with available experimental other theoretical values. In order to gain further information, we have, also, predicted Young's Poisson's ratio (ν), anisotropy factor (A), sound velocities, Debye temperature (θD), reasonable values been found. also present temperature-dependent behaviour some entropy heat capacity for these compounds B1 phase.