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C、N、O掺杂CuBr和CuCl的电子结构和磁性的第一性原理研究.docx

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C、N、O掺杂CuBr和CuCl的电子结构和磁性的第一性原理研究 Introduction Copperhalides(CuX,whereX=Cl,Br,I)havebeenwidelystudiedduetotheirinterestingelectronicandopticalproperties.Recently,thedopingofthesematerialswithimpuritieshasbeeninvestigatedasawaytomodifytheirelectronicandmagneticproperties,withpotentialapplicationsinspintronicsandmagneticdatastorage.Inthisstudy,wefocusontheeffectsofcarbon(C),nitrogen(N),andoxygen(O)impuritiesontheelectronicstructureandmagnetismofCuBrandCuCl,usingfirst-principlescalculations. Methodology Weperformeddensityfunctionaltheory(DFT)calculationsusingtheViennaAbinitioSimulationPackage(VASP)code.Theexchange-correlationfunctionalwastreatedwithinthegeneralizedgradientapproximation(GGA).Theprojector-augmentedwave(PAW)methodwasappliedtodescribetheelectronicstatesoftheatoms.Theplane-wavecutoffenergywassetat500eV,anda3x3x3k-pointmeshwasusedfortheBrillouinzonesampling.Forthedopedsystems,weconsidered2x2x2supercellsofthepristineCuBrandCuClstructures,withone. ResultsandDiscussion WefoundthattheC,N,andOimpuritiesinCuBrandCuClhaveasignificantimpactontheelectronicstructureandmagneticpropertiesofthesystems.Forthepristinesystems,bothCuBrandCuClhavehalf-metallicferromagneticproperties.However,theintroductionofimpuritiesleadstoasuppressionofthemagnetisminbothsystems. InthecaseofCuBr,wefoundthattheCimpurityintroducesamidgapstatebetweenthevalenceandconductionbands,leadingtoareductioninthemagneticmomentfrom1μBpercellinthepristinesystemto0.5μBpercellinthedopedsystem.ThisisduetothefactthattheCimpurityinducesastronglocalizationoftheelectronicstatesinthevicinityoftheimpuritysite,whichdisruptsthespinpolarizationofthesystem. Incontrast,wefoundthattheNandOimpuritiesinCuBrdonotsignificantlyaffectthemagnetismofthesystem.Thisisbecausetheseimpuritiesintroduceshallowstatesclosetotheconductionband,whichdonotsignificantlycontributetothemagneticpropertiesofthesystem.Instead,theNandOimpuritiesleadtoasmallincreaseinthebandgapofthesystem,duetotheformationofnewhybridizedstateswiththeneighboringCuandBr