Calculations of Structural, Elastic, Electronic, Magnetic and Phonon Properties of FeNiMnAl by the First Principles
International Conference of Computational Methods in Sciences and Engineering 2014 (ICCMSE), Athens, Greece, 4 - 07 April 2014, vol.1618, pp.186-189, (Full Text)
- 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.