Effects of IIIB transition metals on optoelectronic and magnetic properties of HoMnO3： A first principles study-中国Betway体育网页登陆

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.

1Tai-Gang Liu;Wen-Qing Zhang;Yan-Li Li.First-principles study on the structure, electronic and magnetic properties of HoSin （n=1-12, 20） clusters.物理,2014-02.
2ZHANG Guoxu YU Haitao XIE Ying.First-principles Study on the Electronic and Bonding Properties of PbTiO3 （110） Polar Terminations.化学,2015-05.
3汪月琴;刘银;张明旭;闵凡飞.Electronic Structure and Visible-Light Absorption of Transition Metals（TM=Cr,Mn, Fe, Co） and Zn-Codoped SrTiO_3： a First-Principles Study.物理,2018-01.
4X.Q. Li;J.J. Zhao;J.C. Xu;X. Liu.Mechanical Properties and Defective Effects of 316LN Stainless Steel by First-Principles Simulations.材料科学与工程,2011-11.
5Maoming Fan;Zhenfu Luo;Yuemin Zhao;Qingru Chen;Daniel Tao;Xiuxiang Tao;Zhenqiang Chen.Effects of magnetic field on fluidization properties of magnetic pearls.力学,2007-01.
6Mei Tang;Lei Liu;Yan Chenga;Guang-Fu Ji.First-principles study of structural, elastic, and electronic properties of CeB6 under pressure.物理,2015-06.
7Li-Chen Wang;Bao-Gen Shen.Magnetic properties and magnetocaloric effects of PrSi.金属材料,2014-03.
8王春雷;赵明磊;张家良.First Principles Study on Electronic Structure of PbFe0.5Nb0.5O3.物理,2005-02.
9Li Niu;Huan Wang;Lina Bai;Ximing Rong;Xiaojie Liu;Hua Li;Haitao Yin.Spin filtering in transition-metal phthalocyanine molecules from first principles.物理,2017-04.
10施毅敏;叶绍龙.First principles study on electronic structure and optical properties of novel Na-hP4 high pressure phase.金属材料,2010-06.

Effects of IIIB transition metals on optoelectronic and magnetic properties of HoMnO3： A first principles study

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