CASTEP 发表论文.docx

CASTEP 发表论文.docx

《CASTEP 发表论文.docx》由会员分享，可在线阅读，更多相关《CASTEP 发表论文.docx（38页珍藏版）》请在冰豆网上搜索。

CASTEP发表论文

CASTEPScientificReferences-2007

1.ChrisJ.PickardandRichardJ.Needs,

StructureofphaseIIIofsolidhydrogen,

NaturePhysics3（2007）473–476（abstract）

2.AngelosMichaelidesandKarinaMorgenstern,

Icenanoclustersathydrophobicmetalsurfaces,

NatureMaterials6（2007）597–601（abstract）

3.AndrasKisetal.,

NanomechanicalInvestigationofMo6S9-xIxNanowireBundles,

Small9（2007）1544–1548（abstract）

4.JingLuetal.,

WhySemiconductingSingle-WalledCarbonNanotubesareSeparatedfromtheirMetallicCounterparts,

Small9（2007）1566–1576（abstract）

5.HaoWangetal.,

FacetStabilityinOxygen-InducedNanofacetingofRe（1231）,

ACSNano1（2007）449–455（abstract）

6.ZXGuo,JWDing,YXiaoandDYXing,

Ramanfrequencyshiftinoxygen-functionalizedcarbonnanotubes,

Nanotechnology18（2007）465706（abstract）

7.MingNietal.,

First-principlesstudyofhydrogen-passivatedsingle-crystallinesiliconnanotubes:

electronicandopticalproperties,

Nanotechnology18（2007）505707（abstract）

8.Hung-JenChenetal.,

Silicondopinginducedbendinginaluminumnanowires,

AppliedPhysicsLetters90（2007）023111（abstract）

9.S.-P.Huangetal.,

DensityfunctionaltheoreticaldeterminationsofelectronicandopticalpropertiesofnanowiresandbulksforCdSandCdSe,

AppliedPhysicsLetters90（2007）031904（abstract）

10.D.Liu,K.Tse,andJ.Robertson,

ElectronicstructureanddefectsofhighdielectricconstantgateoxideLa2Hf2O2,

AppliedPhysicsLetters90（2007）062901（abstract）

11.X.D.Dai,J.H.Li,andB.X.Liu,

Molecularstaticscalculationoftheformationenthalpyforternarymetalsystemsbasedonthelong-rangeempiricalinteratomicpotentials,

AppliedPhysicsLetters90（2007）131904（abstract）

12.S.J.Clark,J.Robertson,

BandgapandSchottkybarrierheightsofmultiferroicBiFeO3,

AppliedPhysicsLetters90（2007）132903（abstract）

13.E.P.S.Tanetal.,

CrystallinityandsurfaceeffectsonYoung'smodulusofCuOnanowires,

AppliedPhysicsLetters90（2007）163112（abstract）

14.LanMi,PengXu,HongShen,Pei-NanWang,WeidianShen,

First-principlescalculationofN:

HcodopingeffectonenergygapnarrowingofTiO2,

AppliedPhysicsLetters90（2007）171909（abstract）

15.X.Y.Chen,H.Cui,P.Liu,andG.W.Yang,

Shape-inducedultravioletabsorptionofCuOshuttlelikenanoparticles,

AppliedPhysicsLetters90（2007）183118（abstract）

16.HuiyangGou,LiHou,JingwuZhang,ZhibinWang,LihuaGao,andFamingGao,

Cubicγ-Be3N2:

Asuperhardsemiconductorpredictedfromfirstprinciples,

AppliedPhysicsLetters90（2007）191905（abstract）

17.S.C.Rayetal.,

Electronicstructuresandbondingpropertiesofchlorine-treatednitrogenatedcarbonnanotubes:

X-rayabsorptionandscanningphotoelectronmicroscopystudies,

AppliedPhysicsLetters90（2007）192107（abstract）

18.Xiao-JunWang,Mei-BoTang,Jing-TaiZhao,Hao-HongChen,andXin-XinYang,

ThermoelectricpropertiesandelectronicstructureofZintlcompoundBaZn2Sb2,

AppliedPhysicsLetters90（2007）232107（abstract）

19.ZhijianWuandJianMeng,

ElasticandelectronicpropertiesofCoFe3N,RhFe3N,andIrFe3Nfromfirstprinciples,

AppliedPhysicsLetters90（2007）241901（abstract）

20.H.P.Xiang,X.J.Liu,E.J.Zhao,J.MengandZ.J.Wu,

Ferrimagneticandhalf-metallicCaCu3Fe4O12:

Predictionfromfirstprinciplesinvestigation,

AppliedPhysicsLetters91（2007）011903（abstract）

21.Qing-QingSunetal.,

Effectsofchlorineresidueinatomiclayerdepositionhafniumoxide:

Adensity-functional-theorystudy,

AppliedPhysicsLetters91（2007）022901（abstract）

22.X.L.Wang,E.Takayama-Muromachi,S.X.DouandZ.X.Cheng,

Bandstructures,magneticproperties,andenhancedmagnetoresistanceinthehighpressurephaseofGdandYdopedtwo-dimensionalperovskiteSr2CoO4compounds,

AppliedPhysicsLetters91（2007）062501（abstract）

23.R.Z.Zhangetal.,

DopantpositioninTi-dopedhigh-temperaturephaseTa2O5:

Firstprinciplesstudy,

AppliedPhysicsLetters91（2007）092909（abstract）

24.YupengYuanetal.,

LargeimpactofstrontiumsubstitutiononphotocatalyticwatersplittingactivityofBaSnO3,

AppliedPhysicsLetters91（2007）094107（abstract）

25.A.Chroneos,R.W.Grimes,B.P.Uberuaga,S.BrotzmannandH.Bracht,

Vacancy-arsenicclustersingermanium,

AppliedPhysicsLetters91（2007）192106（abstract）

26.Z.G.YiandJ.H.Ye,

BandgaptuningofNa1−xLaxTa1−xCoxO3solidsolutionsforvisiblelightphotocatalysis,

AppliedPhysicsLetters91（2007）254108（abstract）

27.K.Xiong,Y.Du,K.TseandJ.Robertson,

Defectstatesinthehigh-dielectric-constantgateoxideHfSiO4,

JournalofAppliedPhysics101（2007）024101（abstract）

28.Cheng-JunDuan,Xiao-JunWang,andJing-TaiZhao,

LuminescentpropertiesandelectronicstructuresofrareearthandalkalineearthboratesofREBa3B9O18（RE=Lu,Y）,

JournalofAppliedPhysics101（2007）023501（abstract）

29.Yu-ShengChangetal.,

StructuralandopticalpropertiesofsinglecrystalZn1-xMgxOnanorods-Experimentalandtheoreticalstudies,

JournalofAppliedPhysics101（2007）033502（abstract）

30.CareyM.Tanner,JongwooChoi,andJaneP.Chang,

ElectronicstructureandbandalignmentattheHfO2/4H-SiCinterface,

JournalofAppliedPhysics101（2007）034108（abstract）

31.JanVanhellemont,P.Spiewak,K.Sueoka,

Onthesolubilityanddiffusivityoftheintrinsicpointdefectsingermanium,

JournalofAppliedPhysics101（2007）036103（abstract）

32.HiroyasuShimizuetal.,

Ramanandx-raydiffractionstudiesofBadopedgermaniumclathrateBa8Ge43athighpressures,

JournalofAppliedPhysics101（2007）063549（abstract）

33.XiaoguangLuoetal.,

Ground-statepropertiesandhardnessofhighdensityBC6Nphasesoriginatingfromdiamondstructure,

JournalofAppliedPhysics101（2007）083505（abstract）

34.Q.W.Yaoetal.,

Bandstructures,andmagneticandtransportpropertiesofLadopedtwodimensionalSr2CoO4,

JournalofAppliedPhysics101（2007）09N515（abstract）

35.WeiJiaetal.,

ElectronicstructureandferromagneticpropertiesofCu-dopedAlNfromfirstprinciples,

JournalofAppliedPhysics101（2007）113918（abstract）

36.M.Yang,S.J.Wang,Y.P.Feng,G.W.Peng,andY.Y.Sun,

Electronicstructureofgermaniumnitrideconsideredforgatedielectrics,

JournalofAppliedPhysics102（2007）013507（abstract）

37.JianZhangetal.,

FirstprinciplescalculationsofmechanicalpropertiesoftheYVO4singlecrystal,

JournalofAppliedPhysics102（2007）023516（abstract）

38.E.W.S.Caetanoetal.,

Si-SiO2-SiandSi-CaCO3-Sicore-double-shellnanoparticles:

Tuninglightemissionfrominfraredtoultraviolet,

JournalofAppliedPhysics102（2007）023712（abstract）

39.A.BouhemadouandR.Khenata,

PredictionstudyofstructuralandelasticpropertiesunderthepressureeffectofM2GaC（M=Ti,V,Nb,Ta）,

JournalofAppliedPhysics102（2007）043528（abstract）

40.L.F.He,J.Y.Wang,Y.W.Bao,andY.C.Zhou,

ElasticandthermalpropertiesofZr2Al3C4:

Experimentalinvestigationsandabinitiocalculations,

JournalofAppliedPhysics102（2007）043531（abstract）

41.A.Chroneos,B.P.Uberuaga,R.W.Grimes,

Carbon,dopant,andvacancyinteractionsingermanium,

JournalofAppliedPhysics102（2007）083707（abstract）

42.K.Xiong,J.Robertson,S.J.Clark,

Behaviorofhydrogeninwidebandgapoxides,

JournalofAppliedPhysics102（2007）083710（abstract）

43.ZheshuaiLinandPaulD.Bristowe,

AdensityfunctionalstudyoftheeffectofhydrogenonthestrengthofanepitaxialAg/ZnOinterface,

JournalofAppliedPhysics102（2007）103513（abstract）

44.BarbaraFalabrettiandJohnRobertson,

ElectronicstructuresanddopingofSnO2,CuAlO2,andCuInO2,

JournalofAppliedPhysics102（2007）123703（abstract）

45.HiroshiYamadaandChao-NanXu,

AbinitiocalculationsofthemechanicalpropertiesofSrAl2O4stuffedtridymite,

JournalofAppliedPhysics102（2007）126103（abstract）

46.A.N.Chaikaetal.,

AtomicRowDoublingintheSTMImagesofCu（014）-OObtainedwithMnNiTips,

PhysicalReviewLetters98（2007）206101（abstract）

47.Koon-YiuTseandJohnRobertson,

ControlofSchottkyBarrierHeightsonHigh-KGateDielectricsforFutureComplementaryMetal-OxideSemiconductorDevices,

PhysicalReviewLetters99（2007）086805（abstract）

48.Z.W.Chenetal.,

CrystalstructureandphysicalpropertiesofOsN2andPtN2inthemarcasitephase,

PhysicalReviewB75（2007）054103（abstract）

49.ZhijianWu,XianfengHao,XiaojuanLiu,andJianMeng,

StructuresandelasticpropertiesofOsN2investigatedviafirst-principlesdensityfunctionalcalculations,

PhysicalReviewB75（2007）054115（abstract）

50.Zu-FeiHuang,FeiDu,Chun-ZhongWang,Deng-PanWang,andGangChen,

Low-spinMn3+ioninrhombohedralLiMnO2predictedbyfirst-principlescalculations,

PhysicalReviewB75（2007）054411（abstract）

51.S.OstaninandP.Zeller,

Abinitiostudyofuranylperoxides:

Electronicfactorsbehindthephasestability,

PhysicalReviewB75（2007）073101（abstract）

52.GaborCsanyi,ChrisJ.Pickard,B.D.Simons,andR.J.Needs,

Graphiteintercalationcompoundsunderpressure:

Afirst-principlesdensityfunctionaltheorystudy,

PhysicalReviewB75（2007）085432（abstract）

53.J.M.Luetal.,

PointdefectsandtheirinteractioninTiNifromfirst-principlescalculations,

PhysicalReviewB75（2007）094108（abstract）

54.X.D.Dai,Y.Kong,J.H.Li,

Long-rangeempiricalpotentialmodel:

Applicationtofcctransition