Kamaruddin K.H.Zabidi N.A.Rosli A.N.Yahya M.Z.A.Taib M.F.M.2024-05-282024-05-28201697807400000000094243X10.1063/1.49681082-s2.0-85006041207https://www.scopus.com/inward/record.uri?eid=2-s2.0-85006041207&doi=10.1063%2f1.4968108&partnerID=40&md5=5572b2b1f49fcc179be9416b160295e0https://oarep.usim.edu.my/handle/123456789/9364To 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(Fe1-xNix)2As2 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. � 2016 Author(s).en-USConference Paper178750010