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Electronic structure and phase stability of low-temperature Ba(Fe1-xNix)2As2 superconductor

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dc.Conferencecode125141
dc.Conferencedate15 August 2016 through 17 August 2016
dc.Conferencename4th International Conference on Fundamental and Applied Sciences, ICFAS 2016
dc.FundingDetailsNational Defence University of Malaysia FRGS/1/2013/ST05/UPNM/02/2
dc.FundingDetailsThe author would like to thank Universiti Pertahanan Nasional Malaysia for supporting the project. The author acknowledges the support by the Ministry of Education for the Fundamental Research Grant Scheme (FRGS) (FRGS/1/2013/ST05/UPNM/02/2).
dc.contributor.affiliationsFaculty of Science and Technology
dc.contributor.affiliationsUniversiti Pertahanan Nasional Malaysia (UPNM)
dc.contributor.affiliationsUniversiti Sains Islam Malaysia (USIM)
dc.contributor.affiliationsUniversiti Teknologi MARA (UiTM)
dc.contributor.authorKamaruddin K.H.en_US
dc.contributor.authorZabidi N.A.en_US
dc.contributor.authorRosli A.N.en_US
dc.contributor.authorYahya M.Z.A.en_US
dc.contributor.authorTaib M.F.M.en_US
dc.date.accessioned2024-05-28T08:43:56Z
dc.date.available2024-05-28T08:43:56Z
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(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).
dc.description.natureFinalen_US
dc.editorYahya N.B.Soleimani H.Kait C.F.Bhat A.H.Faye I.Shafie A.B.Ramli A.B.Zakariah at Zakaria S.B.Sokkalingam R.A.L.en_US
dc.identifier.ArtNo50010
dc.identifier.doi10.1063/1.4968108
dc.identifier.isbn9780740000000
dc.identifier.issn0094243X
dc.identifier.scopus2-s2.0-85006041207
dc.identifier.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85006041207&doi=10.1063%2f1.4968108&partnerID=40&md5=5572b2b1f49fcc179be9416b160295e0
dc.identifier.urihttps://oarep.usim.edu.my/handle/123456789/9364
dc.identifier.volume1787
dc.languageEnglish
dc.language.isoen_US
dc.publisherAmerican Institute of Physics Inc.en_US
dc.relation.ispartofAIP Conference Proceedings
dc.sourceScopus
dc.titleElectronic structure and phase stability of low-temperature Ba(Fe1-xNix)2As2 superconductor
dc.typeConference Paperen_US
dspace.entity.typePublication

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