Publication:
Electronic structure and Phase Stability of low-temperature Ba(Fe1-xNix)(2)As-2 Superconductor

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dc.ConferencecodeUniv Teknologi PETRONAS, Dept Fundamental & Appl Sci Malaysia
dc.ConferencedateAUG 15-17, 2016
dc.ConferencelocationKuala Lumpur, MALAYSIA
dc.Conferencename4th International Conference on Fundamental and Applied Sciences (ICFAS) held as part of World Engineering, Science and Technology Congress (ESTCON)
dc.contributor.authorKamaruddin, KHen_US
dc.contributor.authorZabidi, NAen_US
dc.contributor.authorRosli, ANen_US
dc.contributor.authorYahya, MZAen_US
dc.contributor.authorTaib, MFMen_US
dc.date.accessioned2024-05-29T03:25:08Z
dc.date.available2024-05-29T03:25:08Z
dc.date.issued2016
dc.description.abstractTo 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.
dc.identifier.doi10.1063/1.4968108
dc.identifier.issn0094-243X
dc.identifier.scopusWOS:000389508100059
dc.identifier.urihttps://oarep.usim.edu.my/handle/123456789/11877
dc.identifier.volume1787
dc.languageEnglish
dc.language.isoen_US
dc.publisherAmer Inst Physicsen_US
dc.relation.ispartofProceeding Of The 4th International Conference Of Fundamental And Applied Sciences 2016 (Icfas2016)
dc.sourceWeb Of Science (ISI)
dc.titleElectronic structure and Phase Stability of low-temperature Ba(Fe1-xNix)(2)As-2 Superconductor
dc.typeProceedings Paperen_US
dspace.entity.typePublication

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