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, Yunanistan, 4 - 07 Nisan 2014, cilt.1618, ss.186-189 identifier

  • Yayın Türü: Bildiri / Tam Metin Bildiri
  • Cilt numarası: 1618
  • Doi Numarası: 10.1063/1.4897712
  • Basıldığı Şehir: Athens
  • Basıldığı Ülke: Yunanistan
  • Sayfa Sayıları: ss.186-189
  • Anahtar Kelimeler: half-metallic ferromagnets, elastic properties, phonon spectrum, ELECTRICAL SPIN INJECTION
  • Gazi Üniversitesi Adresli: Evet

Özet

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.