华中科技大学博士学位论文掺杂ZnO稀磁半导体磁性的第一性原理计算姓名：梁培申请学位级别：博士专业：微电子学与固体电子学指导教师：江建军20090520ZnOZnOZnO-251~439K-VZnVOVZn3dZnO-ZnOZnOZnOZnOZnOVZnZnOVOI-ZnOCo-AlZnOAlAl-2pCo-3dp-dFe-AlZnOFeZnOAlAlFeZnOAl-2pFe-3dRKKYCu-N-ZnONN-2pCu-3dO-2pCu-3d4sN-Mn-N(Tc)ZnOZnOIIAbstractSpintronicsseektoexploitbothspinandchargeattributesofinformationcarrierstotransfer,processandstoredata,whichhasbecomeafocusedinterdisciplinaryfieldinvolvingelectronics,physics,materialsscienceandotherdisciplines.Asacrucialmaterialinthisfield,ZnObaseddilutedmagneticsemiconductorhasreceivedagreatdealofattention.ZincOxidesemiconductorsbasematerialswithhighdopingconcentrationandthe3-dbandofdopedionscouldgeneratestrongferromagneticcouplinginteractionthroughtheintrinsicdefectstatesofthebasematerial,whichledtoZincOxidebecomethemostemerginghotspotinthisfield.TwokeyscientificproblemsinspintronicstobothlookformagneticsemiconductorswithhighCurietemperatureandanalysetheoriginandmechanismofmagnetisminthesesemiconductorscouldbesoughtforsolution.Therefore,theelectronicstructureofdilutedmagneticsemiconductorsthroughfirst-principlecalculationwasfirstlycarriedout,andtheresultswereutilizedtoanalyzeandexplaintheoriginofferromagnetism.Baseontheresultachievedinfirst-principles,anewcouplingintegrationalgorithmtocalculatetheCurietemperatureofZnODMSanddiscussethecontrollingmethodofitwasputforward.Thentheeffectsofinteractionmechanismofdifferentsingle-dopingandco-dopingdilutedmagneticsemiconductorsystemswereextensivelydiscussedindetail.Firstly,theelectronicstructureofZnO-baseddilutedmagneticsemiconductorwascalculatedbyfirst-principlesaccordingtothePseudopotentialPlaneWavemethod(PP-PW)andFullPotentialAugmentedPlaneWavemethod(FP-LAPW).Thecouplinginteractionbetweentransitionmetalsinoxidemagneticsemiconductorswereanaly