掺杂zno稀磁半导体磁性的第一性原理计算博士论文

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1、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)ZnOZnOIIAbstrac

2、tSpintronicsseektoexploitbothspinandchargeattributesofinformationcarrierstotransfer,processandstoredata,whichhasbecomeafocusedinterdisciplinaryfieldinvolvingelectronics,physics,materialsscienceandotherdisciplines.Asacrucialmaterialinthisfield,ZnObase

3、ddilutedmagneticsemiconductorhasreceivedagreatdealofattention.ZincOxidesemiconductorsbasematerialswithhighdopingconcentrationandthe3-dbandofdopedionscouldgeneratestrongferromagneticcouplinginteractionthroughtheintrinsicdefectstatesofthebasematerial,w

4、hichledtoZincOxidebecomethemostemerginghotspotinthisfield.TwokeyscientificproblemsinspintronicstobothlookformagneticsemiconductorswithhighCurietemperatureandanalysetheoriginandmechanismofmagnetisminthesesemiconductorscouldbesoughtforsolution.Therefor

5、e,theelectronicstructureofdilutedmagneticsemiconductorsthroughfirst-principlecalculationwasfirstlycarriedout,andtheresultswereutilizedtoanalyzeandexplaintheoriginofferromagnetism.Baseontheresultachievedinfirst-principles,anewcouplingintegrationalgori

6、thmtocalculatetheCurietemperatureofZnODMSanddiscussethecontrollingmethodofitwasputforward.Thentheeffectsofinteractionmechanismofdifferentsingle-dopingandco-dopingdilutedmagneticsemiconductorsystemswereextensivelydiscussedindetail.Firstly,theelectroni

7、cstructureofZnO-baseddilutedmagneticsemiconductorwascalculatedbyfirst-principlesaccordingtothePseudopotentialPlaneWavemethod(PP-PW)andFullPotentialAugmentedPlaneWavemethod(FP-LAPW).Thecouplinginteractionbetweentransitionmetalsinoxidemagneticsemicondu

8、ctorswereanalysedfromperspectivesofenergybandstheory,whichdescribedtheoriginofmagnetismaboutdilutedmagneticsemiconductor.Furthermore,thecouplingcomputationsoffirst-principlesandMonteCarlomethodweredevelopedbycalculationcodeinourstudy,whichwasusedtoes