摘要
TheoptoelectronicandmagneticpropertiesofpureHoMnO3andHo0.67T0.33MnO3(T=La,Y)alloysinhexagonalphasearetheoreticallyinvestigatedbyusingthefirst-principlescalculations.TheinvestigationsareperformedbymeansofthedensityfunctionaltheorythroughusingthespinpolarizedgeneralizedgradientapproximationplustheHubbardpotential(SPGGA+U,Ueff=3eV).ThestudiedmaterialHoMnO3exhibitstwoindirectbandgaps:1.58eVforthespinupstateand0.72eVforthespin-downstatealongtheS–GdirectionwithintheSPGGA+Uapproximation.ItisfoundthatthebandgapofpureHoMnO3forthespin-upstateincreaseswithincreasingLaandYdopants.Theresultsshowthatallofthestudiedmaterialshavesemi-metallicbehaviorsforthespin-upstateandsemiconductingcharacterforthespin-downstate.ThesubstitutionsofLaandYforHoinHoMnO3causethestaticdielectricconstant(ε0)toincreaseinthexdirectionbuttodecreaseinthezdirection.ThecalculatedopticalconductivityspectrumofHoMnO3inalowenergyrangeisingoodagreementwiththerecentexperimentaldata.
出版日期
2015年11月21日（中国期刊网平台首次上网日期，不代表论文的发表时间）
