Calculations of Structural, Elastic, Electronic, Magnetic and Phonon Properties of FeNiMnAl by the First Principles

Ugur Ş., Iyigor A.

International Conference of Computational Methods in Sciences and Engineering 2014 (ICCMSE), Athens, Greece, 4 - 07 April 2014, vol.1618, pp.186-189 identifier

  • Publication Type: Conference Paper / Full Text
  • Volume: 1618
  • Doi Number: 10.1063/1.4897712
  • City: Athens
  • Country: Greece
  • Page Numbers: pp.186-189
  • Keywords: half-metallic ferromagnets, elastic properties, phonon spectrum, ELECTRICAL SPIN INJECTION
  • Gazi University Affiliated: Yes

Abstract

The electronic, elastic and dynamical properties of the quaternary alloy FeNiMnAl have been investigated using a pseudopotential plane wave method within the generalized gradient approximation (GGA). We determined the lattice parameters and the bulk modulus B. In addition, the elastic properties such as elastic constans (C-11, C-12 and C-44), the shear modulus G, the young modulus E, the poisson's ratio sigma and the B/G ratio are also given. The FeNiMnAl Heusler alloy exhibit a ferromagnetic half-metallic behavior with the total magnetic moment of 4.02 mu(B). The phonon dispersion of FeNiMnAl has been performed using the density functional theory and the direct method with 2x2x2 supercell.