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421()Vol.42No.120031JournalofXiamenUniversity(NaturalScience)Jan.2003:043820479(2003)0120035204Li3Sn::2002207224:(10174058):(1980-),,.,,(,361005):CuSn.,LiCuSnCuLi3Sn.,,.:Li3Sn;;:TM912.9;O646.54:A,,[1].,,.,.,(2000).,,[24].,.,CuSn[5].CuSn,X2.LiCuSnCuLi3Sn.,Li3Sn,Li3Sn,,.1,,[6,7].Hamann[8],Ceperley2Alder[9].Ecut,Li3SnEcut,,Ecut.Ecut12.5Ry,1mRy.k888,1mRy.22.1Li3SnLi1Li3Sn(Sn)Fig.1UnitcellstructureofLi3Sn(Snshownwithbiggersphere)©1994-2007ChinaAcademicJournalElectronicPublishingHouse.Allrightsreserved.(a)CuSn(b)Li2CuSn4CuSn(a)Li2CuSn(b)()Fig.4BandstructuresofCuSnatzinc2blendestructure(a)andthatofLi2CuSn(b)CuSnCuLi,1.,LiCuSnLi().Li3Sn,Li3Sn2(2).,Rose[10],11.52au,12.53eV,3.51010Pa..2.223Li3Sn(DOS).,EFSn,3LiEFDOS.1.01states/celleV,Sn0.56states/celleV,Li0.11states/celleV,1/43/42Li63()2003©1994-2007ChinaAcademicJournalElectronicPublishingHouse.Allrightsreserved.,-6eV-8eVSns,Li.-4eV2eV,,SnpLis.Sn,Li3SnSns,p.SnLi.3Li,3,7,,4.,4CuSnLiLi2CuSn.CuSnLi2CuSnCu,Cud2.,Li3Sn,.5Li3Sn(100)Fig.5ContourplotofchargedensityofLi3Sn(100),.5Li3Sn(100),Sn,Li.,Li,Sn.,.3,CuSnLiCuLi3Sn.Li3Sn,,,.,,.:[1].[J].,1998,6:354-357.[2]WilsonAM,DhanJR.Lithiuminsertionincarboncontain2ingnanodispersedsilicon[J].J.ElectrochemSoc.,1995,142:326-332.[3]WuYP,FangSB,JuWG,etal.Improvingoftheelectro2chemicalpropertiesofcarbonanodeoflithiumsecondarybat2tery[J].J.PowerSources,1998,70:114-117.[4]WuYP,FangSB,JiangYY.Effectsofnitrogenoncarbonanodeoflithiumsecondarybattery[J].SolidStateIonics,1999,120:117-123.[5],,,.[J].ChineseJournalofPowerSources,1999,23:191-193.[6]LouieSG,HoKM,CohenML.Self2consistentmixed2basisapproachtotheelectronicstructuresofsolids[J].Phys.Rev.B,1979,19:1774.[7]LsasserEC,TakeuchinH.Electronicstructuresof4dand5dtransitionmetals[J].J.Phys.:CondensedMatter,1990,2(4):371.[8]HamannDR,SchluterM,ChiangMC.Norm2conservingpseudopotentials[J].Phys.Rev.Lett.,1979,43:1494.[9]CeplerleyDM,AlderBJ.Exchange2correlationpotentialforLDA[J].Phys.Rev.Lett.,1980,45:566.[10]RoseJH,FlanneryBP,SmithJR.Equationofstates[J].Phys.Rev.B,1989,40:371.731:Li3Sn:©1994-2007ChinaAcademicJournalElectronicPublishingHouse.Allrightsreserved.:First2principlesCalculationCHENGuo2zhen,WUShun2qing,ZHUZi2zhong(Dept.ofPhys.,XiamenUniv.,Xiamen361005,China)Abstract:CompoundCuSnhasattractedagreatattentioninrecentinvestigationsasananodematerialforlithiumbat2teries.Wehaveemployedthemixed2basisnorm2conservingnon2localpseudopotentialsmethodtostudytheelectronicstructureandgeometryofLi3SnwhichistheresultantofLiinsertingintoCuSnwithallCuatomssubstitutedbyLiandallinterstitialpositionsalsooccupiedbyLi.Thestructurecohesiveenergydiagram,bandstructure,electronicdensityofstatesandchargedensitycontourplotsforCuSnarealsopresented.Keywords:Li3Sn;first2principlespseudopotentialmethod;electronicstructures::.,,.:,E.1972.,.,,.:=:,..(2002)83()2003©1994-2007ChinaAcademicJournalElectronicPublishingHouse.Allrightsreserved.