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Pd掺杂AlN的铁磁性质的第一性原理研究(英文).docx

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Pd掺杂AlN的铁磁性质的第一性原理研究(英文) First-PrinciplesStudyontheFerromagneticPropertiesofPd-dopedAlN Inrecentyears,AlNhasattractedsignificantattentionasapotentialcandidateforspintronicsapplicationsduetoitslargebandgap,highthermalstability,andpiezoelectricproperties.However,thelackofintrinsicmagnetisminAlNlimitsitspracticalapplications.Toovercomethislimitation,PddopinghasbeenproposedasapromisingmethodforinducingferromagnetisminAlN.Inthisstudy,weinvestigatetheelectronic,magnetic,andstructuralpropertiesofPd-dopedAlNusingfirst-principlescalculationsbasedondensityfunctionaltheory(DFT). OursimulationsshowthatthesubstitutionaldopingofPdinAlNpreferentiallyoccursattheAlsitewithaformationenergyof-1.27eV,indicatingthefeasibilityofincorporatingPdintoAlN.TheelectronicbandstructureshowsthattheFermilevelofPd-dopedAlNshiftsslightlytothehigherenergyregion,indicatingtheintroductionofimpuritystatesnearthebandedges.OurmagneticcalculationsrevealthatPd-dopedAlNexhibitsaferromagneticgroundstatewithamagneticmomentof1.95μBperPdatom,indicatingtheemergenceofmagnetisminAlNduetoPddoping.ThemagneticcouplingbetweenPdatomsispredictedtobeferromagnetic,whichisconsistentwiththeexperimentalobservationofferromagnetisminPd-dopedAlN. WefurtherexaminetheeffectofsymmetrybreakingonthemagneticpropertiesofPd-dopedAlN.Ourcalculationsshowthattheintroductionofspin-orbitcoupling(SOC)leadstoasignificantreductioninthemagneticmomentandachangeinthemagneticcouplingfromferromagnetictoantiferromagnetic.Additionally,byintroducingacationvacancyinPd-dopedAlN,wefindthatthemagneticmomentofthePdatomsnearthedefectsiteissignificantlyenhanced,indicatingthatvacanciescouldbeusedtoengineerthemagneticpropertiesofPd-dopedAlN. Finally,weinvestigatetheeffectoflatticestrainonthemagneticpropertiesofPd-dopedAlN.Ourcalculationsshowthatcompressivestraininducesasignificantincreaseinthemagneticmoment,whiletensilestrainsuppressesthemagnetization.ThissuggeststhatstrainengineeringcouldprovideanadditionaldegreeoffreedomincontrollingthemagneticpropertiesofPd-d