A comparison study of the structural electronic, elastic and lattice dynamic properties of ZrInAu and ZrSnPt


Erden Gülebağlan S. , Dogan E. K.

ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, vol.76, no.6, pp.559-567, 2021 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 76 Issue: 6
  • Publication Date: 2021
  • Doi Number: 10.1515/zna-2021-0014
  • Title of Journal : ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES
  • Page Numbers: pp.559-567
  • Keywords: density functional theory, dynamic properties, elastic properties, electronic properties, ZrInAu, ZrSnPt, HALF-HEUSLER COMPOUNDS, RECENT PROGRESS, TEMPERATURE, CRYSTAL, SN

Abstract

To estimate the structural, electronic, elastic and dynamic properties of ZrInAu and ZrSnPt compounds, the density functional theory within the general gradient approximation was used. The computed lattice parameters, bulk modulus and the derivation of bulk modulus with respect to pressure were displayed and compared with the theoretical result. The indirect band gap for ZrInAu was found to be 0.48 eV, and for ZrSnPt the indirect band gap was found as 1.01 eV. Elastic stiffness constants, bulk, shear and Young's module, Poisson's coefficients and Zener anisotropy factor are calculated. Elastic properties showed that the ZrSnPt compound is more durable than the ZrInAu compound. Phonon distribution curves and density of states were investigated using a density functional perturbation theory. Both ZrInAu and ZrSnPt compounds were demonstrated to be dynamically stable. The results of this study were obtained for the first time in the literature. These results will make an important contribution to the literature.