《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