Electronic, Elastic, Vibrational and Thermodynamic Properties of HfIrX (X = As, Sb and Bi) Compounds: Insights from DFT-Based Computer Simulation

Abstract

Ab-initio calculations were performed to reveal and thoroughly understand the structural, electronic, elastic, thermodynamic and vibrational properties of HfIrX (X = As, Sb and Bi) compounds in the C1b phase. Basic physical characteristics, such as bulk modulus, pressure derivative of bulk modulus, anisotropy factor, shear modulus, Poisson’s ratio, Cauchy pressure, elastic constants and Young’s modulus were obtained and some of them were compared with those in the literature. Electronic band structure, the density of states and phonon dispersion curves were obtained and compared with current theoretical calculations. It was concluded according to current band structure calculations that the HfIrAs and HfIrBi compounds showed semimetal characteristics, while the HfIrSb compound behaves as a semiconductor. It was determined based on phonon calculations that all three compounds were dynamically stable. Various thermodynamic properties, such as heat capacity, thermal expansion coefficient values and Grüneisen parameter were calculated under constant volume and constant pressure by using Gibbs2 code within the Quasi-harmonic approach, and these results are discussed. © 2020, The Minerals, Metals & Materials Society.