First principles predictions on mechanical and physical properties of HoX (X = As, P)

Abstract

In this study, the calculated results of the structural, electronic, elastic, lattice dynamic, and thermodynamic properties of HoX (X = As, P) in rocksalt structure (B1) are presented. Ab initio calculations were performed based on density-functional theory using the Vienna Ab initio Simulation Package (VASP). Calculated structural parameters, such as the lattice constant, bulk modulus and its pressure derivative, cohesive energy, second-order elastic constants, electronic band structures and related total and partial density of states, Zener anisotropy factor, Poisson's ratio, Young's modulus, and isotropic shear modulus are presented. In order to gain further information, we investigated the pressure and temperature dependent behavior of the volume, bulk modulus, thermal expansion coefficient, heat capacity, entropy, Debye temperature, and Grüneisen parameter over a pressure range of 0–32 GPa and a wide temperature range of 0–2000 K. The phonon frequencies and one-phonon density of states are also presented.