Zabidi N.A.Azhan M.Z.Rosli A.N.Shrivastava K.N.2024-05-282024-05-28201497807400000000094243X10.1063/1.48669612-s2.0-84903554755https://www.scopus.com/inward/record.uri?eid=2-s2.0-84903554755&doi=10.1063%2f1.4866961&partnerID=40&md5=50ba7a3f4cfb64b7f1cc9c375e5a2eb0https://oarep.usim.edu.my/handle/123456789/9219We study the band structure of antiferromagnetic AxFe2Se2 (A = K, Rb) superconductors by using first-principles electronic structure calculations which is density functional theory. In the vicinity of iron-vacancy, we identify the valence electrons of AxFe2Se2 will be filled up to the Fermi level and no semiconducting gap is observed. Hence, the AxFe2Se2 is a metallic instead of semiconducting which leads to superconductivity in the orbital-selective Mott phase. Similarly, there is non-vanishing density of states at the Fermi level. � 2014 AIP Publishing LLC.en-USband structuredensity-functional theoryiron-pnictideSuperconductivityCalculationsDensity functional theoryElectronic structureFermi levelRubidiumSemiconducting selenium compoundsSuperconducting materialsSuperconductivityAntiferromagneticsDensity of stateElectronic structure calculationsIron-pnictideMott phaseValence electronBand structureConference Paper2812851588