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多铁和磁电材料的第一性原理研究（英文）.docx

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多铁和磁电材料的第一性原理研究（英文） First-principlesStudyofMultiferroicandMagnetoelectricMaterials Multiferroicandmagnetoelectricmaterialshavegarneredalotofattentioninrecentyearsduetotheirpotentialfortechnologicalapplicationssuchasdatastorageandinformationprocessing.Thesematerialsexhibituniquepropertiessuchasthecoexistenceofmagneticandferroelectricorder,allowingforcontrolofmagnetizationviaelectricfieldsandviceversa.First-principlescalculationsbasedondensityfunctionaltheory(DFT)havebeenusedextensivelytoinvestigatetheelectronicandmagneticpropertiesofthesematerials. Inmultiferroicmaterials,thecouplingbetweenmagneticandferroelectricordersoccursthroughthespin-orbitcoupling(SOC)mechanism.ThiscouplingarisesfromtherelativisticcorrectiontotheSchrödingerequationandleadstothegenerationofanelectricfieldbythemagneticorderinthepresenceofexternalmagneticfields.ByperformingDFTcalculations,itispossibletoaccuratelypredictthestrengthanddirectionofthiscouplinginmultiferroicmaterials. Forexample,intheprototypicalmultiferroicmaterialbismuthferrite(BiFeO3),theelectronicstructurehasbeenstudiedusingDFTcalculations.Ithasbeenfoundthattheferroelectricpolarizationarisesfromtheoff-centerdisplacementoftheBiandFeions,whilethemagneticorderisduetotheantiferromagneticarrangementoftheFespins.TheSOC-inducedcouplingbetweenthemagneticandferroelectricordersleadstothemodulationofthemagneticorderbytheferroelectricpolarization. Magnetoelectricmaterials,ontheotherhand,exhibitadirectcouplingbetweenmagneticandelectricpropertiesthatisnotnecessarilyduetoSOC.DFTcalculationshavebeenusedtodesignandpredictthepropertiesofsuchmaterials.Forexample,themagnetoelectriceffectinthehexaferritesBaFe12O19andSrFe12O19hasbeenstudiedusingfirst-principlescalculations.Ithasbeenpredictedthatthemagnetoelectriceffectinthesematerialscanbeenhancedbydopingwithtransitionmetals,andthishasbeenexperimentallyobservedaswell. Anotherclassofmagnetoelectricmaterialsarethemagneticoxidethinfilmsgrownonpiezoelectricsubstrates.Inthesematerials,themagnetizationcanbeco