Ab initio calculations on the structural and lattice dynamical properties of TmX (X=As, P) compounds

Abstract

The structural and lattice dynamical properties of TmX (X=As, P) compounds were investigated using normconserving pseudopotentials within the generalized gradient approximation correction (GGA) of Perdew-Burke-Ernzerhof (PBE) in the framework of density functional theory (DFT). The structural parameters (a(o), B, B', E-coh) were determined through total energy and interatomic force minimization and the overall agreement was found to be good. The pressure dependence of the ratios of normalized lattice parameters a/a(o), normalized volume V/V-o, bulk modulus, elastic constants, Zener anisotropy factor, Poisson's ratio, Young's modulus, shear modulus, and the brittleness were presented and discussed. The thermodynamical properties such as thermal expansion, heat capacity, Debye temperature, and Gruneisen parameter were calculated employing the quasi-harmonic Debye model at different temperatures (0-1000 K) and pressures (0-30 GPa). The phonon dispersion curves and corresponding density of states (DOS) of TmX (X=As, P) were also obtained, and the salient results were interpreted.