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1、ThisarticleappearedinajournalpublishedbyElsevier.Theattachedcopyisfurnishedtotheauthorforinternalnon-commercialresearchandeducationuse,includingforinstructionattheauthorsinstitutionandsharingwithcolleagues.Otheruses,includingreproductionanddistribution,orsellingorlicensingcopies,orpos
2、tingtopersonal,institutionalorthirdpartywebsitesareprohibited.Inmostcasesauthorsarepermittedtoposttheirversionofthearticle(e.g.inWordorTexform)totheirpersonalwebsiteorinstitutionalrepository.AuthorsrequiringfurtherinformationregardingElsevier’sarchivingandmanuscriptpoliciesareencourag
3、edtovisit:http://www.elsevier.com/copyrightAuthor'spersonalcopyComputationalMaterialsScience46(2009)418–424ContentslistsavailableatScienceDirectComputationalMaterialsSciencejournalhomepage:www.elsevier.com/locate/commatsciStructural,electronicandopticalpropertiesofSn1xSbxO2aabcaa,*Gu
4、oqiangQin,DongchunLi,ZhouwenChen,YinglanHou,ZhijunFeng,ShiminLiuaStateKeyLaboratoryofMetastableMaterialsScienceandTechnology,YanshanUniversity,066004Qinhuangdao,ChinabSchoolofElectricalandElectronicEngineering,NanyangTechnologicalUniversity,Singapore639798,SingaporecChinaYaohuaGlassGr
5、oupCorporation,066004Qinhuangdao,ChinaarticleinfoabstractArticlehistory:Thegoalofthispaperistoundertakeadetailedfirstprinciplecalculationofthestructural,electronicandReceived27June2008opticalpropertiesofSn1xSbxO2.TheresultsshowthatthestabilityofSn1xSbxO2inthefullrangeofSbReceivedinre
6、visedform10February2009contentpointstotheprobabilityofacontinuoussolidsolution,wheretheincreasingSbcontentleadstoAccepted19March2009volumeexpansionwithdifferentvariationtrendsinthelatticeconstants.TheincreaseofSbconcentra-Availableonline23April2009tioninthesemiconductor–metal–semimeta
7、ltransitionoccursinconsonancewiththecorrespondingchangesinitsstructural,electronicandopticalproperties.TwocompetingmechanismsplayessentialPACS:rolesinthistransition,namely;themanybodyeffectandtheatomdisorder.Ourcalculationsconcurwith71.15.mbpreviousX-raydiffraction,sheetresistance,res
8、istiv
