Abstract
WetheoreticallyinvestigatethepossibilityofestablishingferromagnetisminthetopologicalinsulatorBi2Se3viamagneticdopingof3dtransitionmetalelements.Theformationenergies,chargestates,bandstructures,andmagneticpropertiesofdopedBi2Se3arestudiedusingfirst-principlescalculationswithindensityfunctionaltheory.OurresultsshowthatBisubstitutionalsitesareenergeticallymorefavorablethaninterstitialsitesforsingleimpurities.DetailedelectronicstructureanalysisrevealsthatCrandFedopedmaterialsarestillinsulatinginthebulkbuttheintrinsicbandgapofBi2Se3issubstantiallyreducedduetothestronghybridizationbetweenthedstatesofthedopantsandthepstatesoftheneighboringSeatoms.ThecalculatedmagneticcouplingsuggeststhatCrdopedBi2Se3ispossibletobebothferromagneticandinsulating,whileFedopedBi2Se3tendstobeweaklyantiferromagnetic.