The structural, electronic, and magnetic properties of SrFeOn（n=2 and 2.5）： a GGA＋U study.pdf

Vol18 No 11，Novem ber2009 ChinesePhysicsB @an2d00I9OPCPhiunb．Plishhyinsg·SLotcd· 1674．1056／2Oo9／18(11)／5008-07 Thestructural，electronic，and m agneticpropertiesof SrFeO佗(n=2and2．5)：aGGA+ study水 wulHai-Ping(吴海平)a)h]，DengKai—Ming(邓开明))bH，TanWei—Shi(i~伟石))b”， xiaochuan—Y1m(肖传云)a)h1，HuFeng—Lan(胡凤兰))，andLiQun—xiang(李群祥)) )KeyLaboratoryofSoftChemistryandFunctionalMaterials，Ministryof Education，andDepartmentofAppliedPhysics，NanjingUniversity ofScienceandTechnology,Nanjing210014，China b)Laborat0ryofBondSelectiveChemistry,UniversityofScienceandTechnology ofChina，Herej230026，China (Received3December2008；revisedmanuscriptreceived14January2009) Usingdensity-functionalcalculationswithinthegeneralizedgradientapproximation(GGA)+Uframework，we investigatethestructural，electronic，andmagneticpropertiesofthegroundstatesofSrFeOn = 2and25·)．The n1agnetism calculationsshow thattheground statesofboth SrFeO2andSrFe02．5haveG typeantiferromagnetic ordering，with indirectband gapsofO．89and O．79eV，respectively．Theelectronicstructurecalculationsdemonstate that cationsareinthehigh—spinstateof(dz2)(d。z，dyz)2(d )(d2一2)(s=2)，unlikethepreviouspredictionof (d ，d )3(d )(d：2)(d2一q2)(s=2)forSrFe02，andinthehigh-spinstateof(d ，dz。，d ，d2一2，dz2)5(s一5／2) forSrFeO55． Keywords：bandstructure，magneticproperty，densityfunctionaltheory PACC ：7120H，7550，7115J 1．Introduction ing． Thus，itcan be concluded thatthemagnetic propertiesofLaNiO3一z and SrCoO3一 aregreatly Perovskiteoxideshaveattractedconsi