磁光效应和材料磁光性质的第一性原理计算.ppt

1.对称性变化立方对称性添加标题H添加标题Cubic添加标题Tetragonal添加标题考虑磁化方向添加标题对称性变化对光学性质的影响磁化方向沿着［001］磁化方向沿着［110］2.自旋－轨道耦合考虑自旋－轨道耦合，会出现因为磁化而导致对称性的降低打破能级的简并度；不同的自旋态杂化；自旋能够反转；轨道矩和自旋矩的传递。SO在第一性原理中的实现01020304使得矩阵维度变为原来的2倍，计算时间却要增加到8倍！！先不考虑,计算出正常的自旋极化波函数和能量本征值SecondVariationalMethod再以该波函数为基矢集，用微扰论的方法把自旋-轨道耦合考虑进来。由于自旋－轨道耦合带来的非对角项都非常小，所以很小的截断能量就能保证收敛精度(0.5RyaboveEf)05最耗时3.光电导张量的计算其中光电导张量的通用表达式是：λ＝x,y,z;τ是弛豫时间因子4.Krames-Kronig关系光电导张量实部虚部一些光学系数计算公式FaradayEffect2.KerrEffect3.MCD单击此处可添加副标题单击此处添加大标题内容Co-dopedTiO2Atthepresenttime,Curietemperature(Tc100K)formostofthedilutedferromagneticsemi-conductors(DMSs)arestillmuchlowerthantheroomtemperaturesofar.AlotofeffortshavebeenmadetogethigherandhigherTcDMSsinrecentyears.Thetransitionmetaloxide-basedDMSshavebeenbuoyedupascandiatesfortheroomtemperatureDMSs.TheFirstExperimentalObservation

Room-TemperatureFerromagnetisminTransparentTransitionMetal-DopedTitanniumDioxide

Science291,854(2001)1).Atleastuptox=0.08,Codopingishomogeneous.2).Magneticdomainstructureofaround20μminsizecanbeseen,indicatingthatalong-rangeferromagneticorderemergesintheCo-dopedanataseTiO2.3).Hysteresisloopisobserved,indicatingalsothattheCo-dopedanataseTiO2isferromagneticevenatroomtemperature.SpontaneousmagneticmomentperCoatomwasdeducedfromthesaturatedmagnetization(M)valuetobe0.32μB.FromM-Tcurve,Tcisestimatedtobehigherthan400K,substantiallyhigherthanthevalue(100K)reportedsofarforother3d-dopedFS.单击此处添加大标题内容添加标题--OxygenvacanciesresultedfromthesubstitutionofCo(II)forTi(IV).添加标题--HighermagneticmomentonCoof1.25μBhasbeenobserved.添加标题orClustering,orCo-Ti-Ocomplex.添加标题SubstitutionalorInterstitial,添加标题--ControversyaboutpositionofCoatomintheCo-dopedTiO2.TiO