CASTEP文章汇总Word下载.docx

CASTEP文章汇总Word下载.docx

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6.DongqiuZhaoetal.,

TheeffectofelectronegativedifferenceontheelectronicstructureandvisiblelightphotocatalyticactivityofN-dopedanataseTiO2byfirst-principlescalculations,

AppliedPhysicsLetters98（2011）162107（abstract）

7.ShengjieDongandHuiZhao,

First-principlesstudiesonmagneticpropertiesofrocksaltstructureMC（M=Ca,Sr,andBa）underpressure,

AppliedPhysicsLetters98（2011）182501（abstract）

8.Qi-JunLiuandZheng-TangLiu,

First-principlesgeneralizedgradientapproximation+UstudyofcubicCuAl2O4,

AppliedPhysicsLetters99（2011）091902（abstract）

9.M.Marquesetal.,

CrystalStructuresofDenseLithium:

AMetal-Semiconductor-MetalTransition,

PhysicalReviewLetters106（2011）095502（abstract）

10.JianSun,DennisD.Klug,ChrisJ.Pickard,andRichardJ.Needs,

ControllingtheBondingandBandGapsofSolidCarbonMonoxidewithPressure,

PhysicalReviewLetters106（2011）145502（abstract）

11.H.Hedgelandetal.,

WeakIntermolecularInteractionsinanIonicallyBoundMolecularAdsorbate:

Cyclopentadienyl/Cu（111）,

PhysicalReviewLetters106（2011）186101（abstract）

12.T.Matsuokaetal.,

StructuralandValenceChangesofEuropiumHydrideInducedbyApplicationofHigh-PressureH2,

PhysicalReviewLetters107（2011）025501（abstract）

13.ChristopherZaum,MichaelRieger,KarstenReuter,andKarinaMorgenstern,

AnomalousScalinginHeteroepitaxialIslandDynamicsonAg（100）,

PhysicalReviewLetters107（2011）046101（abstract）

14.D.Kreikemeyer-Lorenzoetal.,

Face-DependentBondLengthsinMolecularChemisorption:

TheFormateSpeciesonCu（111）andCu（110）,

PhysicalReviewLetters107（2011）046102（abstract）

15.VladoK.Lazarovetal.,

DynamicallyStabilizedGrowthofPolarOxides:

TheCaseofMgO（111）,

PhysicalReviewLetters107（2011）056101（abstract）

16.ChrisJ.PickardandR.J.Needs,

PredictedPressure-Induceds-BandFerromagnetisminAlkaliMetals,

PhysicalReviewLetters107（2011）087201（abstract）

17.DuckYoungKim,RalphH.Scheicher,ChrisJ.Pickard,R.J.Needs,andR.Ahuja,

PredictedFormationofSuperconductingPlatinum-HydrideCrystalsunderPressureinthePresenceofMolecularHydrogen,

PhysicalReviewLetters107（2011）117002（abstract）

18.MikhailKibalchenko,MikeC.Payne,andJonathanR.Yates,

MagneticResponseofSingle-WalledCarbonNanotubesInducedbyanExternalMagneticField,

ACSNano5（2011）537–545（abstract）

19.LinzeLietal.,

FunctionalizedGrapheneforHigh-PerformanceTwo-DimensionalSpintronicsDevices,

ACSNano5（2011）2601–2610（abstract）

20.MinjieWang,LingjieDu,XinglongWu,ShijieXiong,andPaulK.Chu,

ChargedDiphenylalanineNanotubesandControlledHierarchicalSelf-Assembly,

ACSNano5（2011）4448–4454（abstract）

21.DumindaK.Samarakoon,ZhifanChen,ChantelNicolas,Xiao-QianWang,

StructuralandElectronicPropertiesofFluorographene,

Small7（2011）965–969（abstract）

22.MinjieWang,ShijieXiong,XinglongWu,PaulK.Chu,

EffectsofWaterMoleculesonPhotoluminescencefromHierarchicalPeptideNanotubesandWaterProbingCapability,

Small7（2011）2801–2807（abstract）

23.ZiqianWangetal.,

ThermalTransportinSuspendedandSupportedFew-LayerGraphene,

NanoLetters11（2011）113–118（abstract）

24.DumindaK.SamarakoonandXiao-QianWang,

Twist-boatconformationingrapheneoxides,

Nanoscale3（2011）192–195（abstract）

25.M.H.N.Assadi,Y.B.Zhang,P.Photongkam,andS.Li,

IntrinsicambientferromagnetisminZnO:

CoinducedbyEucodoping,

JournalofAppliedPhysics109（2011）013909（abstract）

26.B.Xiao,J.Feng,C.T.Zhou,Y.H.Jiang,andR.Zhou,

MechanicalpropertiesandchemicalbondingcharacteristicsofCr7C3typemulticomponentcarbides,

JournalofAppliedPhysics109（2011）023507（abstract）

27.LuoXiaoguang,LiLuyan,WangWeihua,andTianYongjun,

SuperhardB2C2N2compoundsfromfirst-principlescalculations,

JournalofAppliedPhysics109（2011）023516（abstract）

28.J.W.Chaietal.,

Effectsofnitrogenincorporationontheelectronicstructureofrutile-TiO2,

JournalofAppliedPhysics109（2011）023707（abstract）

29.Z.J.ChenandD.B.Tian,

First-principlescalculationsofelectronic,optical,andthermodynamicpropertiesofSrSi2,

JournalofAppliedPhysics109（2011）033506（abstract）

30.BaoLiuetal.,

ElectronicstructureofTiS2anditselectrictransportpropertiesunderhighpressure,

JournalofAppliedPhysics109（2011）053717（abstract）

31.GuodongLiuetal.,

Visible-light-drivenphotocatalysts:

（La/Bi+N）-codopedNaNbO3byfirstprinciples,

JournalofAppliedPhysics109（2011）063103（abstract）

32.HironoriYoshioka,NaoyaMorioka,JunSuda,andTsunenobuKimoto,

Bandgapshiftbyquantumconfinementeffectin<

100>

Si-nanowiresderivedfromthreshold-voltageshiftoffabricatedmetal-oxide-semiconductorfieldeffecttransistorsandtheoreticalcalculations,

JournalofAppliedPhysics109（2011）064312（abstract）

33.V.K.Lazarov,P.J.Hasnip,Z.Cai,K.Yoshida,andK.S.Ziemer,

GrowthandinterfacephasestabilityofbariumhexaferritefilmsonSiC（0001）,

JournalofAppliedPhysics109（2011）07E520（abstract）

34.L.L.Wang,J.S.Lian,andQ.Jiang,

Effectofcarbonconcentrationonshearmodulusof（W1/2Al1/2）CZ,

JournalofAppliedPhysics109（2011）073519（abstract）

35.Z.S.Lin,

Influencesoftwistboundariesonopticaleffects:

AbinitiostudiesofthedeepultravioletnonlinearopticalcrystalKBe2BO3F2,

JournalofAppliedPhysics109（2011）073721（abstract）

36.LangSun,GuangsheLi,XiangfengGuan,LipingLi,andLimingWu,

MagnetismofZn0.75Cr0.25SwithordereddopingconfigurationspredictedbygeneralizedgradientapproximationplusHubbardU,

JournalofAppliedPhysics109（2011）083925（abstract）

37.L.LinandJ.Robertson,

Atomicmechanismofelectricdipoleformedathigh-K:

SiO2interface,

JournalofAppliedPhysics109（2011）094502（abstract）

38.Y.G.Wang,Y.P.Zeng,B.H.Qu,andQ.L.Zhang,

EnhancementofcurrentcarryingcapacityofthestrainedZnSenanowire,

JournalofAppliedPhysics109（2011）104311（abstract）

39.XinyuZhangetal.,

Structural,elastic,andthermalpropertiesofLavesphaseZrV2underpressure,

JournalofAppliedPhysics109（2011）113523（abstract）

40.G.Impellizzerietal.,

FluorineeffectonAsdiffusioninGe,

JournalofAppliedPhysics109（2011）113527（abstract）

41.YanluLietal.,

Computationalinsightintotheeffectofmonovalentcationsontheelectronic,optical,andlatticedynamicpropertiesofXInSe22（X=Cu,Ag,Li）,

JournalofAppliedPhysics109（2011）113535（abstract）

42.LifangXuetal.,

Predictionofasuperconductivesuperhardmaterial:

Diamond-likeBC7,

JournalofAppliedPhysics110（2011）013501（abstract）

43.MingjunPang,YongzhongZhan,HaizhouWang,WenpingJiang,andYongDu,

Abinitioinvestigationofstructural,electronic,mechanical,andthermodynamicpropertiesofAlSc2intermetalliccompoundunderpressure,

JournalofAppliedPhysics110（2011）033533（abstract）

44.T.Han,F.Y.Meng,S.Zhang,X.M.Cheng,andJ.I.Oh,

Bandgapandelectronicpropertiesofwurtzite-structureZnOco-dopedwithIIAandIIIA,

JournalofAppliedPhysics110（2011）063724（abstract）

45.N.Lietal.,

Effectofcarbon/hydrogenspeciesincorporationonelectronicstructureofanatase-TiO2,

JournalofAppliedPhysics110（2011）073513（abstract）

46.A.Borgschulteetal.,

Experimentalevidenceoflibrationalvibrationsdeterminingthestabilityofcalciumborohydride,

PhysicalReviewB83（2011）024102（abstract）

47.ItaiPanas,

Particle-holesymmetrybreakinginthepseudogapstateofPb0.55Bi1.5Sr1.6La0.4CuO6+δ:

Aquantumchemicalperspective,

PhysicalReviewB83（2011）024508（abstract）

48.PayamKaghazchiandTimoJacob,

Structureofrheniumsurfacesinanoxygenenvironment,

PhysicalReviewB83（2011）035417（abstract）

49.KideokD.Kwonetal.,

MagneticorderingintetragonalFeS:

Evidenceforstrongitinerantspinfluctuations,

PhysicalReviewB83（2011）064402（abstract）

50.J.RobertsonandS.J.Clark,

Limitstodopinginoxides,

PhysicalReviewB83（2011）075205（abstract）

51.RaquelLizarraga,ErikHolmstrom,StephenC.Parker,andCorinneArrouvel,

Structuralcharacterizationofamorphousaluminaanditspolymorphsfromfirst-principlesXPSandNMRcalculations,

PhysicalReviewB83（2011）094201（abstract）

52.D.S.D.GunnandStephenJ.Jenkins,

Adsorbatemodificationofthestructural,electronic,andmagneticpropertiesofferromagneticfcc{110}surfaces,

PhysicalReviewB83（2011）115403（abstract）

53.R.Westerstrometal.,

OxidationandreductionofPd（100）andaerosol-depositedPdnanoparticles,

PhysicalReviewB83（2011）115440