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

摘要

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 a 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 μ_B. The phonon dispersion of FeNiMnAl has been performed using the density functional theory and the direct method with 2×2×2 supercell.