2023 CASTEP发表文章汇总

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2023CASTEP发表文章汇总

CASTEP发表文章汇总－2023年（部分）

1.GonzaloOteroetal.,Fullerenesfromaromaticprecursorsbysurface-catalysedcyclodehydrogenation,Nature454(2023)

865–868(abstract)

2.AndrewL.Goodwinetal.,ColossalPositiveandNegativeThermalExpansionintheFrameworkMaterialAg3[Co(CN)6],

Science319(2023)794–797(abstract)

3.QifengZengetal.,Anewphaseofsolidiodinewithdifferentmolecularcovalentbonds,

Proc.Nat.Acad.Sci.USA105(2023)4999–5001(abstract)

4.KideokD.Kwon,KeithRefsonandGarrisonSposito,Defect-InducedPhotoconductivityinLayeredManganeseOxides:A

DensityFunctionalTheoryStudy,PhysicalReviewLetters100(2023)146601(abstract)

5.BjoernWinkleretal.,DispersionRelationofanOH-StretchingVibrationfromInelasticX-RayScattering,PhysicalReview

Letters101(2023)065501(abstract)

6.Qing-QingSunetal.,Atomicscalestudyofthedegradationmechanismofboroncontaminatedhafniumoxide,Applied

PhysicsLetters92(2023)052907(abstract)

7.ChangzengFanetal.,Bulkmoduliofwurtzite,zinc-blende,androcksaltphasesofZnOfromchemicalbondmethodand

densityfunctionaltheory,

AppliedPhysicsLetters92(2023)101917(abstract)

8.Qing-QingSunetal.,Impactofgermaniumrelateddefectsonelectricalperformanceofhafniumoxide,AppliedPhysics

Letters92(2023)102908(abstract)

9.KaXiongetal.,Te-inducedmodulationoftheMo/HfO2interfaceeffectiveworkfunction,AppliedPhysicsLetters92(2023)

113504(abstract)

10.A.Chroneos,H.Bracht,R.W.Grimes,andB.P.Uberuaga,Vacancy-mediateddopantdiffusionactivationenthalpiesfor

germanium,AppliedPhysicsLetters92(2023)172103(abstract)

11.HuiyangGou,LiHou,JingwuZhang,andFamingGao,Pressure-inducedincompressibilityofReCandeffectofmetallic

bondingonitshardness,

AppliedPhysicsLetters92(2023)241901(abstract)

12.D.X.LiandJ.Y.Feng,Computationaldesignofsilicon-baseddirect-bandgapnanostructure:Siliconnanonet,Applied

PhysicsLetters92(2023)243117(abstract)

13.MinoruOsadaetal.,Giganticmagneto-opticaleffectsinducedby(Fe/Co)-cosubstitutionintitaniananosheets,Applied

PhysicsLetters92(2023)253110(abstract)

14.BinWenandRoderickV.N.Melnik,FirstprinciplesmoleculardynamicsstudyofCdSnanostructure

temperature-dependentphasestability,

AppliedPhysicsLetters92(2023)261911(abstract)

15.PayamKaghazchi,TimoJacob,IvanErmanoski,WenhuaChen,andTheodoreE.Madey,First-PrinciplesStudieson

Oxygen-InducedFacetingofIr(210),

ACSNano2(2023)1280–1288(abstract)

2023CASTEP发表文章汇总

102.L.F.Mao,Z.O.Wang,First-principlessimulationsoftheleakagecurrentinmetal-oxide-semiconductorstructurescaused

byoxygenvacanciesinHfO2high-Kgatedielectric,PhysicaStatusSolidi(a)205(2023)199–203(abstract)

103.LipingYao,FengPeng,HongzhiFu,XinluCheng,First-principlescalculationsoftransitionphaseandthermodynamic

propertiesofCdO,PhysicaStatusSolidi(b)245(2023)1113–1117(abstract)

104.JianyuChen,TingyuLiu,DunhuaCao,GuangjunZhao,First-principlesstudyoftheelectronicstructuresandabsorption

spectraforthePbMoO4crystalwithleadvacancy,PhysicaStatusSolidi(b)245(2023)1152–1155(abstract)

105.FaruqueM.Hossain,LeighSheppard,JanuszNowotny,GraemeE.Murch,Opticalpropertiesofanataseandrutiletitanium

dioxide:Abinitiocalculationsforpureandanion-dopedmaterial,PhysicsandChemistryofSolids69(2023)1820–1828106.DanJ.Wilsonetal.,Virtualcrystalapproximationstudyofnitridosilicatesandoxonitridoaluminosilicates,

PhysicsandChemistryofSolids69(2023)1861–1868(abstract)

107.SabyasachiSenandJeanTangeman,EvidenceforanomalouslylargedegreeofpolymerizationinMg2SiO4glassandmelt,

AmericanMineralogist93(2023)946–949(abstract)

108.ErikaJ.Palin,AndrewM.Walker,andRichardJ.Harrison,Acomputationalstudyoforder-disorderphenomenain

Mg2TiO4spinel(qandilite),AmericanMineralogist93(2023)1363–1372(abstract)

109.BjornWinkler,JulianD.Gale,KeithRefson,DanJ.WilsonandVictorMilman,Theinfluenceofpressureonthestructure

anddynamicsofhydrogenbondsinzoisiteandclinozoisite,PhysicsandChemistryofMinerals35(2023)25–35(abstract)110.StephanLowitzer,DanJ.Wilson,BjornWinkler,VictorMilmanandJulianD.Gale,

Defectpropertiesofalbite,PhysicsandChemistryofMinerals35(2023)129–135(abstract)

111.AndrewM.Walker,RichardP.Tyer,RichardP.BruinandMartinT.Dove,Thecompressibilityandhighpressurestructure

ofdiopsidefromfirstprinciplessimulation,PhysicsandChemistryofMinerals35(2023)359–366(abstract)

112.ZongyanZhao,QingjuLiu,DesignedHighlyEffectivePhotocatalystofAnataseTiO2CodopedwithNitrogenand

VanadiumUnderVisible-lightIrradiationUsingFirst-principles,CatalysisLetters124(2023)111–117(abstract)

113.DanZhao,Wen-DanCheng,HaoZhang,Shu-PingHangandMingFang,Structuredeterminationandcharacterizationof

tworare-earthmolybdenumboratecompounds:LnMoBO6(Ln=La,Ce),DaltonTransactions(2023)3709–3714(abstract)114.HelenChappell,MelindaDuer,NicholasGroom,ChrisPickardandPaulBristowe,Probingthesurfacestructureof

hydroxyapatiteusingNMRspectroscopyandfirstprinciplescalculations,Phys.Chem.Chem.Phys.10(2023)600–606

115.VictorL.Vinograd,DirkBosbach,BjornWinklerandJulianD.Gale,Subsolidusphaserelationsin

Ca2Mo2O8-NaEuMo2O8-powellitesolidsolutionpredictedfromstaticlatticeenergycalculationsandMonteCarlosimulations,Phys.Chem.Chem.Phys.10(2023)3509–3518(abstract)

116.Xiang-LanXu,Wen-KaiChenandJun-qianLi,First-principlesstudyofO2adsorptionanddissociationontheCuCr2O4

(100)surface,JournalofMolecularStructure:THEOCHEM860(2023)18–23(abstract)

117.S.H.Shah,P.D.Bristowe,A.M.KolpakandA.M.Rappe,Firstprinciplesstudyofthree-component

SrTiO3/BaTiO3/PbTiO3ferroelectricsuperlattices,JournalofMaterialsScience43(2023)3750–3760(abstract)

118.C.L.PhillipsandP.D.Bristowe,Firstprinciplesstudyoftheadhesionasymmetryofametal/oxideinterface,

JournalofMaterialsScience43(2023)3960–3968(abstract)

2023CASTEP发表文章汇总

119.AlexanderChroneos,Stabilityofimpurity-vacancypairsingermaniumcarbide,

JournalofMaterialsScience:MaterialsinElectronics19(2023)25–28(abstract)

120.Jin-LongTang,JunZhu,Wen-FengQin,JieXiongandYan-RongLi,Structureanddielectriccharacteristicsofepitaxially

strainedBaTiO3thinfilms,JournalofMaterialsScience:MaterialsinElectronics19(2023)466–470(abstract)

121.RongAn,ChunqingWang,YanhongTianandHuapingWu,DeterminationoftheElasticPropertiesofCu3SnThrough

First-PrinciplesCalculations,JournalofElectronicMaterials37(2023)477–482(abstract)

122.RongAn,ChunqingWangandYanhongTian,DeterminationoftheElasticPropertiesofAu5SnandAuSnfromAbInitio

Calculations,JournalofElectronicMaterials37(2023)968–974(abstract)

123.YanqingShenandZhongxiangZhou,TheeffectsofthedopedCuonthephysicalpropertiesofKNbO3crystal,

ChemicalPhysicsLetters454(2023)114–117(abstract)

124.B.Xiaoetal.,FirstprinciplesstudyontheelectronicstructuresandstabilityofCr7C3typemulti-componentcarbides,

ChemicalPhysicsLetters459(2023)129–132(abstract)

125.MingceLong,WeiminCaaandHorstKisch,PhotoelectrochemicalpropertiesofnanocrystallineAurivilliusphaseBi2MoO6

filmundervisiblelightirradiation,ChemicalPhysicsLetters461(2023)102–105(abstract)

126.FDJiangandJYFeng,ElectronicmodificationofCu-basedchalcopyritesemiconductorsinducedbylatticedeformation

andcompositionalchemy,SemiconductorScienceandTechnology23(2023)0250012(abstract)

127.JingyangWang,YanchunZhou,TingLiao,JieZhangandZhijunLin,Afirst-principlesinvestigationofthephasestability

ofTi2AlCwithAlvacancies,ScriptaMaterialia58(2023)227–230(abstract)

128.JingyangWang,JieminWang,YanchunZhou,ZhijunLinandChunfengHu,Abinitiostudyofpolymorphisminlayered

ternarycarbideM4AlC3(M=V,NbandTa),ScriptaMaterialia58(2023)1043–1046(abstract)

129.CuikunLinetal.,Bluish-WhiteEmissionfromRadicalCarbonylImpuritiesinAmorphousAl2O3Preparedviathe

Pechini-TypeSol-GelProcess,InorganicChemistry47(2023)49–55(abstract)

130.HongpingXiangandZhijianWu,AbInitioStudyontheElectronic,Magnetic,andMechanicalPropertiesofCaCu3V4O12,

InorganicChemistry47(2023)2706–2709(abstract)

131.Hai-LongJiang,FangKong,YangFan,andJiang-GaoMao,ZnVSe2O7andCd6V2Se5O21:Newd10Transition-Metal

SeleniteswithV(IV)orV(V)Cations,InorganicChemistry47(2023)7430–7437(abstract)

132.HidenoriHiramatsuetal.,CrystalStructures,OptoelectronicProperties,andElectronicStructuresofLayered

OxychalcogenidesMCuOCh(M=Bi,La;Ch=S,Se,Te):EffectsofElectronicConfigurationsofM3+Ions,

ChemistryofMaterials20(2023)326–334(abstract)

133.C.J.Duanetal.,Preparation,ElectronicStructure,andPhotoluminescencePropertiesofEu2+-andCe3+/Li+-Activated

AlkalineEarthSiliconNitrideMSiN2(M=Sr,Ba),ChemistryofMaterials20(2023)1597–1605(abstract)

134.LuisMafraetal.,CharacterizationofLayeredγ-TitaniumPhosphate(C2H5NH3)[Ti(H1.5PO4)(PO4)]2.H2OIntercalate:A

CombinedNMR,SynchrotronXRD,andDFTCalculationsStudy,ChemistryofMaterials20(2023)3944–3953(abstract)135.K.TseandJ.Robertson,Workfunctioncontrolatmetalhigh-dielectric-constantgateoxideinterfaces,

MicroelectronicEngineering85(2023)9–14(abstract)

2023CASTEP发表文章汇总

154.BingbingLiu,AbinitiostudyofCmcaphaseofBi50Sn50orderedalloys,

SolidStateCommunications146(2023)45–48(abstract)

155.Y.C.Cheng,X.L.Wu,S.H.LiandPaulK.Chu,Abinitiodeterminationoflatticedynamicsandthermodynamicsofβ-BC2N,

SolidStateCommunications146(2023)69–72(abstract)

156.A.Bouhemadou,R.Khenata,M.KharoubiandY.Medkour,First-principlesstudyofstructuralandelasticpropertiesof

Sc2AC(A=Al,Ga,In,Tl),SolidStateCommunications146(2023)175–180(abstract)

157.LuyanLietal.,FerromagnetisminpolycrystallineCr-dopedZnOfilms:Experimentandtheory,

SolidStateCommunications146(2023)420–424(abstract)

158.C.L.Tan,X.H.Tian,G.J.Ji,T.L.Gui,W.Cai,ElasticpropertyandelectronicstructureofTiNiPthigh-temperatureshape

memoryalloys,SolidStateCommunications147(2023)8–10(abstract)

159.YanhuiLiuetal.,Near-edgeX-rayabsorptionfinestructureofsolidoxygenunderhighpressure:Adensityfunctionaltheory

study,SolidStateCommunications147(2023)126–129(abstract)

160.XiaolingZhu,DehuaLi,XinluCheng,Elasticitypropertiesofthelow-compressiblematerialReB2,

SolidStateCommunications147(2023)301–304(abstract)

161.F.AliSahraoui,F.Arab,S.ZerrougandL.Louail,First-principlesstudyofstructuralandelasticpropertiesofMgSeunder

hydrostaticpressure,ComputationalMaterialsScience41(2023)538–541(abstract)

162.YanqingShenandZhongxiangZhou,TheeffectofBsitecationsonopticalpropertiesofparaelectricKTa1/2Nb1/2O3

crystal,ComputationalMaterialsScience41(2023)542–546(abstract)

163.RunLong,YingDai,BaibiaoHuangandXueqinSun,First-principlesstudyofheavilyB-dopedsilicon,

ComputationalMaterialsScience42(2023)161–167(abstract)

164.Y.LongandN.X.Chen,Atomisticsimulationofmisfitdislocationinmetal/oxideinterfaces,

ComputationalMaterialsScience42(2023)426–433(abstract)

165.YanqingShenandZhongxiangZhou,Theeffectoflocalorderingonthestructurephasetransitionindisordered

KTa1/2Nb1/2O3fromfirstprinciplesstudies,ComputationalMaterialsScience42(2023)434–438(abstract)

166.Zu-FeiHuang,Chun-ZhongWang,XingMeng,YuanSunandGangChen,Competitionbetweenferromagneticand

antiferromagneticinteractioninmonoclinicLiMnO2,ComputationalMaterialsScience42(2023)504–509(abstract)167.Jun-ichiTaniandHiroyasuKido,LatticedynamicsofMg2SiandMg2Gecompoundsfromfirst-principlescalculations,

ComputationalMaterialsScience42(2023)531–536(abstract)

168.NaishengXing,HuaLi,JianminDong,RunLongandChangwenZhang,First-principlepredictionofhalf-metallic

ferrimagnetismoftheHeusleralloysMn2CoZ(Z=Al,Ga,Si,Ge)withahigh-orderedstructure,ComputationalMaterialsScience42(2023)600–605(abstract)

169.JijunZhaoandHongLiu,High-pressurebehaviorofcrystallineFOX-7bydensityfunctionaltheorycalculations,

ComputationalMaterialsScience42(2023)698–703(abstract)

170.S.Goumri-SaidandM.B.Kanoun,Theoreticalinvestigationsofstructural,elastic,electronicandthermalpropertiesof

DamiaoitePtIn2,ComputationalMaterialsScience43(2023)243–250(abstract)

2023CASTEP发表文章汇总

171.J.Zhao,F.L.Meng,W.T.Zheng,A.LiandQ.Jiang,Theoreticalinvestigationofatomic-scale(001)twinnedmartensitein

theNiTialloy,MaterialsLetters62(2023)964–966(abstract)

172.Hai-LongJiangandJiang-GaoMao,Syntheses,crystalstructuresandopticalpropertiesofthefirststrontiumselenium(IV)

andtellurium(IV)oxychlorides:Sr3(SeO3)(Se2O5)Cl2andSr4(Te3O8)Cl4,JournalofSolidStateChemistry181(2023)345–354(abstract)

173.BinWen,JijunZhao,FudongBaiandTingjuLi,First-principlestudiesofAl-Ruintermetalliccompounds,

Intermetallics16(2023)333–339(abstract)

174.Jun-ichiTaniandHiroyasuKido,First-principlesandexperimentalstudiesofimpuritydopingintoMg2Si,

Intermetallics16(2023)418–423

175.JieminWang,JingyangWang,YanchunZhouandChunfengHu,Phasestability,electronicstructureandmechanical

propertiesofternary-layeredcarbideNb4AlC3:Anabinitiostudy,ActaMaterialia56(2023)1511–1518(abstract)176.Z.J.Linetal.,Atomic-scalemicrostructureandelasticpropertiesofquaternaryZr-Al-Si-Cceramics,

ActaMaterialia56(2023)2023–2031(abstract)

177.JingZhuetal.,Crystalandbandstructures,andopticalcharacterizationsofsodiumrareearthphosphatesNaLnP2O7and

NaLn(PO3)4(Ln=Ce,Eu),JournalofAlloysandCompounds454(2023)419–426(abstract)

178.X.D.Dai,J.H.LiandB.X.Liu,EffectsofNi,TiandHfontheglassformingabilityoftheNi-Ti-Hfternaryalloys,

JournalofAlloysandCompounds456(2023)358–363(abstract)

179.H.P.Xiang,X.J.Liu,X.F.Hao,b,J.MengandZ.J.Wu,StructuralstabilityandelectronicpropertiesofBa2MIrO6(M=La,

Y)byfirstprinciples,JournalofAlloysandCompounds457(2023)571–577(abstract)

180.Hai-LongJiang,Shu-PingHuang,YangFan,Jiang-GaoMao,Wen-DanCheng,ExplorationsofNewTypesof

Second-OrderNonlinearOpticalMaterialsinCd(Zn)-VV-TeIV-OSystems,Chemistry-AEuropeanJournal14(2023)1972–1981(abstract)

181.RunLongetal.,EffectofB-complexesonlatticestructureandelectronicpropertiesinheavilyboron-dopeddiamond,

DiamondandRelatedMaterials17(2023)234–239(abstract)

182.BinWen,JijunZhao,MichaelJ.Bucknum,PingkunYaoandTingjuLi,First-principlesstudiesofdiamondpolytypes,

DiamondandRelatedMaterials17(2023)356–364(abstract)

183.J.Hernandez-Paredes,D.Glossman-Mitnik,H.E.Esparza-Ponce,M.E.Alvarez-RamosandA.Duarte-Moller,

Bandstructure,opticalpropertiesandinfraredspectrumofglycine-sodiumnitratecrystal,

JournalofMolecularStructure875(2023)295–301(abstract)

184.HuCui-E,SunLi-Li,ZengZhao-YiandChenXiang-Rong,PressureandTemperatureInducedPhaseTransitionofZnS

fromFirst-PrinciplesCalculations,ChinesePhys.Lett.25(2023)675–678(abstract)

185.LianDanetal.,High-PressureBehaviourofβ-HMXCrystalStudiedbyDFT-LDA,

ChinesePhys.Lett.25(2023)899–902(abstract)

186.ChenXiang-Rong,HuCui-E,ZengZhao-YiandCaiLing-Cang,First-PrinciplesCalculationsforElasticPropertiesofZnS

underPressure,ChinesePhys.Lett.25(2023)1064–1067(abstract)

2023CASTEP发表文章汇总

187.ZengZhao-Yi,LiuZhong-Li,ChenXiang-Rong,CaiLing-CangandJingFu-Qian,StructuresandEquationofStateofε-Fe

underHighPressure,ChinesePhys.Lett.25(2023)1757–1760(abstract)

188.YangXiao-Cuietal.,TheoreticalPredictionforStructuralStabilitiesandOpticalPropertiesofSrS,SrSeandSrTeunder

HighPressure,ChinesePhys.Lett.25(2023)1807–1810(abstract)

189.CuiHong-Ling,ChenXiang-Rong,JiGuang-FuandWeiDong-Qing,StructuresandPhaseTransitionofGaAsunder

Pressure,ChinesePhys.Lett.25(2023)2169–2172(abstract)

190.MengCong-Sen,ZhaoZeng-XiuandYuanJian-Min,RadiativeTransitionLineShapeinWarmandDenseArgonPlasma:a

Two-CentreModelStudy,ChinesePhys.Lett.25(2023)2452–2455(abstract)

191.LiuYan-Huietal.,PhaseTransitionandOpticalPropertiesofSolidOxygenunderHighPressure:ADensityFunctional

TheoryStudy,ChinesePhys.Lett.25(2023)2610–2613(abstract)

192.ChenDongetal.,First-PrinciplesCalculationsofElasticPropertiesofLaNi5Compound,ChinesePhys.Lett.25(2023)

2950–2953(abstract)

193.GaoTing-Ge,YiJue-Min,ZhouZi-YaoandHuXiao-Dong,FirstPrinciplesStudyofAluminiumVacancyinWurtzite

AluminiumNitride,ChinesePhys.Lett.25(2023)2989–2992(abstract)

194.TangJin-Long,ZhuJ