Publication: Electronic structure and Phase Stability of low-temperature Ba(Fe1-xNix)(2)As-2 Superconductor
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Date
2016
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Publisher
Amer Inst Physics
Abstract
To understand the electron doping effect into the parent compound BaFe2As2, we have theoretically evaluated phase stability and electronic structure of low temperature nickel (Ni) doped Ba(Fe(1-x)N(i)x)(2)As-2 superconductor. The optimized Fmmm phase are calculated by first principles pseudopotential and plane wave calculations within generalized-gradient approximation (GGA) with Perdew-Perke-Ernzerhof (PBE) exchange correlation functional. Our results show that nonmagnetic (NM) and antiferromagnetic (AFM) state having anisotropic spin configuration in the band structure calculation. This finding shows that a clear gap is observed in the band structure upon optimally Ni doping in the NM state with a small indirect gap 43.68 meV is found in the direction of G-X points. A spin gap 47.8 meV is obtained when a spin polarized orbital calculation is introduced to the system. The hybridization of Fe/Ni-3d and As-4p in the density of states (DOS) results a metallic region near the Fermi level and flat bands exist below the level. We suggest the observation provides a crucial understanding in the superconductivity of the materials.