Some properties of LiInSi half-Heusler alloy via density functional theory


Dogan E. K. , Erden Gülebağlan S.

BULLETIN OF MATERIALS SCIENCE, vol.44, no.3, 2021 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume: 44 Issue: 3
  • Publication Date: 2021
  • Doi Number: 10.1007/s12034-021-02499-y
  • Journal Name: BULLETIN OF MATERIALS SCIENCE
  • Journal Indexes: Science Citation Index Expanded, Scopus, Academic Search Premier, Aerospace Database, Chemical Abstracts Core, Communication Abstracts, INSPEC, Metadex, Civil Engineering Abstracts
  • Keywords: LiInSi, half-Heusler alloy, elastic properties, dynamic properties, density functional theory (DFT), 1ST-PRINCIPLES

Abstract

In this study, structural, electronic, elastic and dynamic properties for LiInSi in the half-Heusler structure were analysed with the generalized gradient approximation using the density functional theory. The results obtained are compatible with the structural and electronic properties in literature. In addition to the results related to electronic properties in literature, cohesive energy and formation energy values were calculated. These values were found to be 10.333 and -0.884 eV, respectively. Elastic constants, bulk, shear, Young's moduli, Poisson's coefficient and Zener anisotropy factor values of LiInSi alloy were revealed. In addition, using linear phonon theory, phonon dispersion curve and phonon density of states graph were obtained. It has been calculated that while the LiInSi alloy is dynamically stable in the ground state, it becomes unstable under nearly 615 kbar pressure. Elastic and dynamic properties are presented in literature for the first time. It is expected that these results will be a guide for future studies.