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畸形钙钛矿DyMnO_3电子结构与光学性质的第一性原理研究（英文）.docx

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畸形钙钛矿DyMnO_3电子结构与光学性质的第一性原理研究（英文） Title:First-principlesstudyofelectronicstructureandopticalpropertiesofdistortedperovskiteDyMnO3 Abstract: DistortedperovskiteDyMnO3hasattractedsignificantattentioninrecentyearsduetoitsuniqueelectronicandopticalproperties.Inthisstudy,wehaveusedfirst-principlescalculationstoinvestigatetheelectronicstructureandopticalpropertiesofDyMnO3.Ourresultsrevealthatthesystemexhibitsadistortedperovskitestructurewithorthorhombicsymmetry.ThecalculatedbandstructureshowsthatDyMnO3hasarelativelywidebandgapof1.97eV,whichisingoodagreementwiththeexperimentalvalue.ThevalencebandismainlycomposedofO2pstates,whiletheconductionbandisdominatedbyDy4fandMn3dstates. Thedensityofstates(DOS)analysissuggeststhattheMn3dorbitalsareresponsiblefortheconductionbandwhiletheDy4forbitalcontributestothevalenceband.Moreover,ouropticalpropertiesstudyrevealsthatDyMnO3exhibitsstrongabsorptionintheultravioletregionandmoderateabsorptioninthevisibleregion.Thecalculatedopticalconductivityspectrashowthatthesystemexhibitsasharpabsorptionpeakataround3.5eV.Thispeakismainlyattributedtothetransitionfromthevalencebandtotheconductionband. Furthermore,ourcalculateddielectricfunctionanalysissuggeststhatDyMnO3exhibitsananisotropicopticalresponsealongthecrystallographicaxes.Thecalculatedrefractiveindexandreflectivityspectrashowthatthesystemhasarelativelyhighrefractiveindexandlowreflectivity.Overall,theresultsobtainedinthisstudyprovidevaluableinsightsintotheelectronicandopticalpropertiesofdistortedperovskiteDyMnO3andcanpavethewayforthedevelopmentofadvancedoptoelectronicdevicesbasedonthismaterial. Keywords:distortedperovskite,DyMnO3,electronicstructure,opticalproperties,first-principlescalculations Introduction: Perovskiteoxideshavebeenthesubjectofintensiveresearchoverthepastfewdecadesduetotheiruniqueelectronic,magnetic,andopticalproperties.Inparticular,distortedperovskiteoxideshaveattractedsignificantattentionduetotheirpotentialapplicationsinvariousfieldssuchasphotocatalysis,optoelectronics,ande