January 2013

Journal

Tailoring Magnetic Doping in the Topological Insulator Bi2Se3

By:
Zhang, Jian-Min; Zhu, Wenguang; Zhang, Ying; Xiao, Di ; Yao, Yugui
Journal Name:
Physical Review Letters
Page Number:
266405
Volume:
109
Issue Number:
26
Publication Date:
January 24, 2013
View DOI Listing:
https://doi.org/10.1103/PhysRevLett.109.266405

Abstract

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