《Modeling of metal-oxide semiconductor: Analytical bond-order potential for cupric oxide》.pdf

《Modeling of metal-oxide semiconductor: Analytical bond-order potential for cupric oxide》.pdf

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《Modeling of metal-oxide semiconductor: Analytical bond-order potential for cupric oxide》.pdf

Chin.Phys.B Vo1.23,No.4 (2014)047103 M odelingofmetal-oxidesemiconductor:Analyticalbond-order potentialforcupricoxide木 LiKun(~ 坤),Yangweln(杨 雯))十,WeiJi.Lin(魏计林), DuShi.wen(杜诗文),andLiYong.Tang(李永堂)) )CollegeofAppliedScienceTaiyuanUniversityofScienceandTechnology,Taiyuan030024,China , b)CollegeofMaterialsSciencenadEngineeringTaiyuanUniversityofScienceandTechnology,Taiyuan030024,China , (Received6December2013;revisedmnauscriptreceived3Jnauary2014;publishedonline20February2014) Atomisticpotentialsforcupricelementandcupricoxidearederivedbasedontheanalyticalbond—orderschemethat waspresentedbyBrennerB『rennerDW1.E(‘rratum:Empiricalpotentialofrhydrocrabonsofruseinsimulatingthechemical vapordepositionofdiamondfilms”,Phys.Rev.B1992,461948].Inthispaper,forthepurecupricelement,theenergy andstructuralpraametersofrseveralbulkphasesaswellasdimmerstructurearewellreproduced.Thereferencedatarae takenfrom ourdensityfunctionalhteorycalculationsandhteavailableexperiments.Themodelpotentialalsoprovidesa gooddescriptionofthebulkpropertiesofvarioussolidstructuresofcupricoxidecompoundsturctures,includingcohesive energies,latticepraameters,andelasticconstants. Keywords:cupricoxide,naalyticalbond·orderpotential,densityfunctionaltheory PACS:71.15.Mb,61.50.Ah,62.20.de Dol:10.1088/1674—1056/23/4/047103 1.Introduction andintricatemixtureofionicityandcovalency.Inaddition, thedevisedapproximativeanalyticalpotentialsmustbevalid In recentyear

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