FIRST PRINCIPLES STUDY OF Ba(Fe1-xNix)2As2 SUPERCONDUCTOR

Abstract

The band structure and density of states of Ba(Fe_1-xNi_x)₂As₂ has been studied using density-functional theory (DFT) calculation within generalized-gradient approximation (GGA) with Perdew-Perke-Ernzerhof (PBE) exchange correlation functional. We report a comparison study for spin and non-spin polarization band structure shows such anisotropic is a fundamental property of the iron based compounds. Our result suggests that ferromagnetic configuration upon introducing Nickel (Ni) to the parent compound of BaFe₂As₂. The ferromagnetic behavior transforms into the superconducting states as the temperature of cooling increases. The density of states DOS is mostly contributed by the d bands of the Fe and Ni ions. The contributions of the electron valence by Ni doping results in shifted of energy bands level and DOS to the lower energy values. The results can serve as a useful approximation in studying general features of the electronic structure.