The structural, electronic, elastic, vibrational, and thermodynamic properties of HoX (X=Sb, Bi)

Abstract

We have predicted the structural, electronic, elastic, vibrational, and thermodynamic characteristics of HoX (X=Sb, Bi) compounds in NaCl type (B1) structure through the method of density functional theory within the generalized gradient approximation (GGA) using Vienna Ab initio Simulation Package (VASP). Specifically, the lattice constant, bulk modulus, pressure derivative of bulk modulus, cohesive energy, second-order elastic constants, Young’s modulus, isotropic shear modulus, Zener anisotropy factor, Poisson’s ratio, electronic band structures, and related total density of states (DOS) have been calculated and compared with the available experimental data. The spin–polarization (SP) and spin–orbit coupling (SOC) have been taken into account for the electronic structural calculations. The phonon frequencies and one-phonon DOS have also been calculated and presented. In order to gain further information, the pressure and temperature dependent behaviour of the volume, bulk modulus, thermal expansion coefficient, heat capacity, entropy, Debye temperature, and Grüneisen parameter have been evaluated over a pressure range 0–25 GPa and a wide temperature range 0–1600 K.