Elastic and phonon properties of quaternary Heusler alloys CoFeCrZ (Z = Al, Si, Ga and Ge) from density functional theory

Iyigor A., Ugur Ş.

PHILOSOPHICAL MAGAZINE LETTERS, vol.94, no.11, pp.708-715, 2014 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 94 Issue: 11
  • Publication Date: 2014
  • Doi Number: 10.1080/09500839.2014.970239
  • Journal Name: PHILOSOPHICAL MAGAZINE LETTERS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.708-715
  • Keywords: ab initio calculation, elastic constants, quaternary Heusler alloys, phonon properties, 63.20.Dj, 62.20.Dc, 71.15.Mb, ELECTRONIC-STRUCTURE, MAGNETIC-PROPERTIES, 1ST-PRINCIPLES, MOMENTS, FE
  • Gazi University Affiliated: Yes

Abstract

The structural, elastic and phonon properties of the quaternary CoFeCrZ (Z=Al, Si, Ga and Ge) Heusler alloys have been investigated using the generalized gradient approximation method within density functional theory. The ground-state properties, including, lattice constant and bulk modulus are in good agreement with the available theoretical and experimental data. The elastic constants C-ij are computed using the stress-strain technique. The calculated results indicate that CoFeCrZ (Z=Al, Si, Ga and Ge) alloys are ductile materials. Debye temperatures are predicted from calculated elastic constants. The phonon dispersion relations of CoFeCrZ (Z=Al, Si, Ga and Ge) alloys are calculated for the first time using the density functional theory and the direct method with 2x2x2 supercell.