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


ÇOBAN C., Colakoglu K., ÇİFTCİ Y.

PHYSICA B-CONDENSED MATTER, vol.405, no.18, pp.3977-3985, 2010 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 405 Issue: 18
  • Publication Date: 2010
  • Doi Number: 10.1016/j.physb.2010.06.042
  • Journal Name: PHYSICA B-CONDENSED MATTER
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.3977-3985
  • Keywords: HoSb and HoBi, Elastic properties, Lattice dynamics, Thermodynamic properties, INITIO MOLECULAR-DYNAMICS, TOTAL-ENERGY CALCULATIONS, WAVE BASIS-SET, SOLIDS, METALS, BISMUTHIDES, TRANSITION, PRESSURES, MGF2
  • Gazi University Affiliated: Yes

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 Gruneisen parameter have been evaluated over a pressure range 0-25 GPa and a wide temperature range 0-1600 K. (C) 2010 Elsevier B.V. All rights reserved.