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©1994-2010ChinaAcademicJournalElectronicPublishingHouse.Allrightsreserved.,No.320079CHINESEJOURNALOFHIGHPRESSUREPHYSICSSept.,2007:100025773(2007)032029920631,1,1,1,1,1,2(1.,430074;2.,621900):(PWP),NaCl(B1)CsCl(B2)(GGA)(LDA),LDA,,,,,CdO:;(DFT);:O472;O73:A1,,[124]FeOMnOCaONiODesgrenier[5],9GPa,ZnOB1B2,,Sun[6]CASTEP(CambridgeSequentialTotalEnergyPackage)ZnOCdO2,B1,2,CdOR.J.Guerrero2Moreno[7],,,CdOB1B2,Liu[8]CdO,Roberto[7],90GPa,,115%(B1)218%(B2)[8][7],1313%(B1)3215%(B2),B2B1,B1B23:2006208208;:2007204209:(2006ABB031);(20050102);()(CUGQNL0716):(1978),,,,.E2mail:he23981006@126.com:(1965),,,,.E2mail:gzheng25@yahoo.com©1994-2010ChinaAcademicJournalElectronicPublishingHouse.Allrightsreserved.,(GGA)(LDA),CdO,,CdO,LDA2B1B2,,B14CdO,B2CdO(PWP)[9],[10214],2GGA[15]LDA[16217],[18],380eV,Monkhorst2Pack[19]k,k666101010,015eV/nm,20eV/atomCd4d105s2,O2s22p433.11CdO,Mulliken,,,LDA,,B2CdO,LDAGGA1138%(B1)2149%(B2),[7]GGA,,GGA,B=V(d2E/dV2)Liu[8]B1147150GPa,B2169GPa,B1B2,Roberto[7]GGA,B1(130GPa)B2(114GPa),GGA[7]LDA,B1B2157GPa167GPa,,B1B21B1B2090GPaTable1Thelatticeconstant,bulkmodulu,chargetransfer,bondlengthandbondpopulationofB1andB2CdOunder0and90GPaStructurePressure/(GPa)Latticeconstant/(nm)Bulkmodulu/(GPa)Chargetransfer|e|Bondlength/(nm)BondpopulationB10590014769(GGA)014667(LDA)014770[7]014704[8]014704(GGA)014289(GGA)142(GGA)157(LDA)130[7]147[8]150[8]0.790.852.3842.1440.330.35B2010.990012933(GGA)01286(LDA)01294[7]01286[8]01286(GGA)012641(GGA)130(GGA)167(LDA)114[7]169[8]0.750.812.5402.2880.230.2400321©1994-2010ChinaAcademicJournalElectronicPublishingHouse.Allrightsreserved.(p),1CdOFig.1ThevolumedependenceonthepressureofB1andB2CdO,LDAV(p)GGAV(p)[8],GGA0GPa,GGA01027116nm3,01026022nm3,B1GGAV(p)5GPa,B2V(p)1019GPa,,CdO,LDACdO,3,23B1B2C12,C11C12C44,,,C11+2C120,C440,C11-C1202,,C11+2C120C11-C120B1,,C440;B2,C440B1B2,[7][8],,B1B2(a)B1CdO(b)B2CdO2CdOFig.2TheelasticconstantsdependenceonthepressureofCdO3.234B1B2CdOB1,D1D2D3D4D1-16eV,O2s;D2Cd4d,-617eV;O2pCd5s,D3;D4,CdOpsB2CdO,,1033:©1994-2010ChinaAcademicJournalElectronicPublishingHouse.Allrightsreserved.,B1B2,,,B1,B2,,,,B1Cd4d,0GPa-7175-5169eV,32electrons/eV;90GPa,-10103-5183eV,17electrons/eV,,0GPa222290GPa0GPa222290GPa(a)B1CdO(b)B2CdO3B1B2CdO090GPaFig.3ThebandstructuresofCdOunder0and90GPa4CdOFig.4ThepartialdensityofstatesofCdO1Mulliken,Mulliken,B1CdO,0GPa,Mulliken0179,90GPa,Mulliken0185;B2CdO,0GPa,Mulliken0175,90GPa,Mulliken0181,1,B1B2CdO,CdO,,,,CdO,90GPa,,3.3B120eV,,,D1D2D3B2,B1,,,B2B1,,,B1,,,20321©1994-2010ChinaAcademicJournalElectronicPublishingHouse.Allrightsreserved.,()(a)B1CdO(b)B2CdO5CdOFig.5TheabsorptioncoefficientsofCdOunder0and90GPa4,(B1B2)LDAGGA,LDA,GGA,,,B2B1,,,References:[1]BadroJ,StruzhkinVV,ShuJF,etal.MagnetisminFeOatMegabarPressuresfromX2RayEmissionSpectroscopy[J].PhysRevLett,1999,83:410124104.[2]KondoT,YagiT,SyonoY,etal.PhaseTransitionsofMnOto137GPa[J].JApplPhys,2000,87:415324159.[3]GuoQZ,MaoHK,HuJZ,etal.ThePhaseTransitionsofCoOunderStaticPressureto104GPa[J].JPhysCon2densMatter,2002,14:11369211374.[4]EtoT,EndoS,ImaiM,etal.CrystalStructureofNiOunderHighPressure[J].PhysRevB,2000,61:14984214988.[5]DesgreniersS.High2DensityPhasesofStructuralandCompressiveParametersZnO[J].PhysRevB,1998,58:14102214105.[6]SunJ,WangHT.AbInitioInvestigationsofOpticalPropertiesoftheHigh2PressurePhasesofZnO[J].PhysRevB,2005,71:125132121251325.[7]Guerrero2MorenoRJ,TakeuchiN.FirstPrinciplesCalculationsoftheGround2StatePropertiesandStructuralPhaseTransformationinCdO[J].PhysRevB,2002,66:205205122052056.[8]LiuHZ,MaoHK,SomayazuluM.B12to2B2PhaseTransitionofTransition2MetalMonoxideCdOunderStrongCompression[J].PhysRevB,2004,70:094114120941145.[9]SegallMD,LindanPLD,ProbertMJ,etal.First2PrinciplesSimulation:Ideas,IllustrationsandtheCASTEPCode[J].JPhysCondensMatter,2002,14:271722744.[10]HeKH,YuF,JiGF,etal.StudyofOpticalPropertiesandElectronicStructureofVinZnSbyFirstPrinciples[J].ChineseJournalofHighPressurePhysics,2006,20(1):56260.(inChinese)3033:©1994-2010ChinaAcademicJournalElectronicPublishingHouse.Allrightsreserved.,,,.ZnSV[J].,2006,20(1):56260.[11]YangCh,LiYR,XueWD,etal.StudyontheStructureandEnergyofthe(0001)Surfaceof2Al2O3Substrate[J].ActaPhysSin,2003,52:226822273.(inChinese),,,.2Al2O3(0001)[J].,2003,52:226822273.[12]HeKH,ZhengG,LT,etal.EffectofHighPressureonStructure,ElectronicandOpticalPropertiesofBNNano2tube[J].ActaPhysSin,2006,55:290822913.(inChinese),,,.[J].,2006,55:290822913.[13]PangZhJ,ZhangLT,WuJSh.First2PrinciplesStudyofElectronicStructureforCoSi[J].ActaPhysSin,2005,54:3282332.(inChinese),,.CoSi[J].,2005,54:3282332.[14]LiangJW,HuHF,WeiJW,etal.EffectsofOxygenAdsorptionontheElectronicStructureandOpticalProper2tiesofSingle2WallCarbonNanotubes[J].ActaPhysSin,2005,54:287722882.(inChinese),,.[J].,2005,54:287722882.[15]PerdewJP,BurkeK,ErnzerhofM.GeneralizedGradientApproximationMadeSimple[J].PhysRevLett,1996,77:386523868.[16]PerdewJP,ZungerA.Self2InteractionCorrectiontoDensit