由多层无序合金膜组成的超晶格的声子结构

本文推广应用CPA方法来计算由多层无序合金膜组成的超晶格的声子结构.仅考虑合金膜内的质量无序,而对力常数的无序采用虚晶(Virtual Crystal)近似,我们计算了无序超晶格的结构平均声子格林函数的自能及声子态密度曲线,并由此对无序引起该种材料振动模式的变化作了定性的分析.     

LaFeAsO单晶各向异性光学性质的第一性原理研究

使用密度泛函第一性原理研究了高温超导体LaFeAsO各向异性的光学性质。在描述光学性质的计算原理和计算方法的基础上, 计算了LaFeAsO的态密度、光电导谱、反射谱以及电子能量损失谱。光电导谱中, x方向与z方向有着很大差别, 在沿x方向的第一个带间吸收峰出现在1.3 eV处, 沿z方向出现在1.5 eV处; 在反射谱与电子能量损失谱中, x方向与z方向的特征峰位置在能量较高处都是相互吻合的。分析认为, 主要是电子在Fe原子之间的各个态间的跃迁所引起。考虑到温度效应对其光学性质的影响, 在计算光学矩阵元时, 加入Lorentz展宽δ=0.10 eV。本文的研究结果, 可为实验制备以及材料性质的研究提供有价值的参考。     

硼或氮掺杂的锯齿型石墨烯纳米带的非共线磁序与电子输运性质

基于非共线磁序密度泛函/非平衡格林函数方法,研究了硼或氮掺杂的锯齿型石墨烯纳米带的非共线磁序与电子透射系数.未掺杂的石墨烯纳米带的计算结果表明磁化分布主要遵循类似于Neel磁畴壁的螺旋式磁化分布.相比于未掺杂的情况,硼/氮掺杂的石墨烯纳米带的磁化分布出现了双区域的特征,即杂质原子附近的磁化较小,杂质原子左(右)侧区域的磁化分布更接近于左(右)电极的磁化方向,这为通过掺杂手段在石墨烯纳米带边缘上构建不同磁畴壁提供了可能性.与未掺杂的透射系数不同的是,硼/氮掺杂的石墨烯纳米带的透射系数在费米面附近随着磁化偏转角增大而减小,表明非共线磁序引起的自旋翻转散射占据主导地位.而在E=±0.65 eV处,出现了一个较宽的dip结构,投影电子态密度的分析表明其来源于杂质原子形成的束缚态所引起的背散射.我们的研究结果对于理解石墨烯纳米带中的非共线磁序与杂质散射以及器件设计具有一定的意义.     

耦合电磁场对石墨烯量子磁振荡的影响

我们研究了包含自旋轨道耦合与杂质散射在内的石墨烯量子磁振荡对外加电磁场的响应.我们发现,石墨烯中自旋轨道耦合、电磁场以及边界共同修正了朗道能谱,且当电场与磁场比值超过某一临界值时,量子磁振荡会突然消失,这与非相对论二维电子气的情况显著不同.这种现象可以通过朗道量子化轨道由封闭转化为开放的半经典理论来解释.此外,我们还发现杂质散射和温度的共同作用会使得磁振荡振幅衰减.我们的结果可用于分析石墨烯及其类似结构(硅烯、锗烯、锡烯等)的费米能级与朗道能谱的相互作用,进而探测自旋轨道耦合引起的能隙.     

重费米子超导体CeCoIn_5中的局域电子结构研究

重费米子材料CeCoIn_5具有相似于高温铜氧化物和铁基超导体的奇异物性,大量实验揭示其超导电性可能由反铁磁自旋涨落引起,表现出d波非常规超导配对态.在本文中,我们从CeCoIn_5的双能带模型出发,通过考虑杂质散射效应,应用T矩阵近似和格林函数方法,在弱散射和强散射情况下,分别计算费米能级附近的局域电子密度态性质.我们发现杂质诱导的共振态局域在杂质周围,其空间调制结构强烈依赖于d波配对序参量的节线方向,这些新奇物性有助于确认其d_(x~2-y~2)波配对对称性.     

金属双层膜中量子输运的表面和界面散射效应

运用格林函数的解析方法研究金属双层膜的电子输运.考虑了量子尺寸效应和来自杂质、粗糙表面和粗糙界面三方面的散射,计算单粒子格林函数和平行电导率,得到了金属双层膜的电导公式.计算结果表明,在薄膜极限和表面及界面散射的最低阶近似下,系统总电导率等于各子能级通道的电导率之和,而各子能级通道中杂质、表面和界面产生的散射率是可相加的. 关键词：     

外电场下极性量子阱中杂质态结合能

我们用变分方法研究了外电场下量子阱中的杂质态结合能,计算中既考虑了电子同体纵光学声子和界面光学声子的相互作用又考虑了杂质中心同体纵光学声子和界面光学声子的相互作用。我们以GaAs/Al_0.3Ga_0.7As量子阱为例,讨论了结合能随杂质位置、阱宽和电场强度的变化规律。得到了电子-声子相互作用对杂质态结合能和斯塔克效应的修正是相当明显的。     

有限温度下二维Heisenberg铁磁系统的声子衰减

在二维正方Heisenberg铁磁系统的基础上建立了磁振子-声子相互作用模型. 利用松原格林函数理论研究了系统的声子衰减，计算了布里渊区的主要对称点线上的声子衰减曲线. 发现在第一布里渊区，在Δ线上，横向声频支声子无衰减，在Z线上，纵向声频支声子无衰减；横向声频支声子衰减比纵向声频支声子衰减至少大一个数量级，并讨论了各项参数的变化对横向声频支声子衰减与纵向声频支声子衰减的影响. 根据声子衰减与声子寿命的关系，声子衰减与声子态密度的关系，可以讨论横向声频支声子与纵向声频支声子的寿命与态密度. 关键词： 磁振子-声子相互作用 横向声频支声子衰减 纵向声频支声子衰减 声子寿命     

高压下LiNbO_3晶体电子结构与光学性质的第一性原理研究

利用基于密度泛函理论的第一性原理超软赝势平面方法研究了外界压强对LiNbO_3晶体态密度,能带结构,电荷密度以及光学性质的影响.能带结构计算表明,价带顶主要由O-2p和Nb-4d态电子贡献,导带底主要由Nb-4d态电子贡献,且带隙随着压强的增加而线性增大.利用复介电函数计算了LiNbO_3晶体在不同压强下光学性质的折射率、反射率、吸收函数,能量损失函数以及光电导率.研究发现:外界压强大于10GPa时,静态折射率保持不变,随外界压强的增加,反射率、吸收函数以及光电导率区间有一定程度的拓宽,损失函数峰发生"蓝移".研究表明,外界高压可以有效调控LiNbO_3晶体的电子结构和光学性质,为LiNbO_3晶体的高压应用提供了有益的理论依据.     

Rb吸附石墨烯纳米带电子性质和光学性质的研究

本文基于密度泛函理论的第一性原理方法了计算了Rb、O和H吸附石墨烯纳米带的差分电荷密度、能带结构、分波态密度和介电函数,调制了石墨烯纳米带的电子性质和光学性质,给出了不同杂质影响材料光学特性的规律.结果表明本征石墨烯纳米带为n型直接带隙半导体且带隙值为0.639 eV;Rb原子吸附石墨烯纳米带之后变为n型简并直接带隙半导体,带隙值为0.494eV;Rb和O吸附石墨烯纳米带变为p型简并直接带隙半导体,带隙值增加为0.996eV;增加H吸附石墨烯纳米带后,半导体类型变为n型直接带隙半导体,且带隙变为0.299eV,带隙值相对减小,更有利于半导体发光器件制备.吸附Rb、O和H原子后,石墨烯纳米带中电荷密度发生转移,导致C、Rb、O和H之间成键作用显著.吸附Rb之后,在费米能级附近由C-2p、Rb-5s贡献;增加O原子吸附之后,O-2p在费米能级附近贡献非常活跃,杂化效应使费米能级分裂出一条能带;再增加H原子吸附之后,Rb-4p贡献发生蓝移,O-2p在费米能级附近贡献非常强,费米能级分裂出两条能带.Rb、O和H的吸附后,明显调制了石墨烯纳米带的光学性质.     

Dynamic conductivity modified by impurity resonant states in doping three-dimensional Dirac semimetals

The impurity effect is studied in three-dimensional Dirac semimetals in the framework of a T-matrix method to consider the multiple scattering events of Dirac electrons off impurities. It has been found that a strong impurity potential can significantly restructure the energy dispersion and the density of states of Dirac electrons. An impurity-induced resonant state emerges and significantly modifies the pristine optical response. It is shown that the impurity state disturbs the common longitudinal optical conductivity by creating either an optical conductivity peak or double absorption jumps, depending on the relative position of the impurity band and the Fermi level. More importantly, these conductivity features appear in the forbidden region between the Drude and interband transition, completely or partially filling the Pauli block region of optical response. The underlying physics is that the appearance of resonance states as well as the broadening of the bands leads to a more complicated selection rule for the optical transitions, making it possible to excite new electron-hole pairs in the forbidden region. These features in optical conductivity provide valuable information to understand the impurity behaviors in 3D Dirac materials.     

Low-field carrier transport properties in biased bilayer graphene

Based on a semiclassical Boltzmann transport equation in random phase approximation, we develop a theoretical model to understand low-field carrier transport in biased bilayer graphene, which takes into account the charged impurity scattering, acoustic phonon scattering, and surface polar phonon scattering as three main scattering mechanisms. The surface polar optical phonon scattering of carriers in supported bilayer graphene is thoroughly studied using the Rode iteration method. By considering the metal–BLG contact resistance as the only one free fitting parameter, we find that the carrier density dependence of the calculated total conductivity agrees well with that observed in experiment under different temperatures. The conductivity results also suggest that in high carrier density range, the metal–BLG contact resistance can be a significant factor in determining the BLG conductivity at low temperature, and both acoustic phonon scattering and surface polar phonon scattering play important roles at higher temperature, especially for BLG samples with a low doping concentration, which can compete with charged impurity scattering.     

Conductivity tensor and scattering of carriers in isotropic crystals with parabolic bands

The conductivity tensor for isotropic crystals with parabolic bands is evaluated for mixed scattering by phonons and charged centers and for various values of the reduced Fermi level. The evaluated tensor elements are shown as a function of magnetic field in reduced scales, which makes it easy to compare widely different characteristics of any crystal. The effect of mixing is important in discussing the scattering mechanism-the galvanomagnetic effects for mixed scattering by acoustic phonons and charged centers resemble, in a certain range of mixing, those for pure optical phonon scattering rather than for acoustic.     

Intense nonlinear magnetic dipole radiation at optical frequencies: molecular scattering in a dielectric liquid

We report white-light generation and intense linear scattering from magnetic dipoles established by the time-varying magnetic flux of an incident light field in a dielectric medium. Large magnetic response is very unexpected at optical frequencies, and should lead to the discovery of new magneto-optical phenomena and the realization of low-loss homogeneous optical media with negative refractive indices.     

Diffusion of electrons scattered by short-range impurities in a quantizing magnetic field

Formulas for transverse diffusion and conductivity in a semiconductor are obtained for electrons scattered by neutral impurities in a quantizing magnetic field. The formulas are valid for an impurity potential of arbitrary depth. Based on Kubo’s theory [1], calculations are performed using electron wavefunctions of the problem of single-impurity scattering in a magnetic field [2]. The poles of the scattering amplitude correctly determine electron eigenstates and magnetic impurity states. As a result, an exact expression is found for the dependence of transverse diffusion coefficient D _⊥ on longitudinal electron energy ? due to scattering by short-range (neutral) impurities. The behavior of D _⊥(?) is examined over an interval of magnetic field strength for several values of impurity potential depth. The experimental observability of diffusion and conductivity using IR lasers is discussed.     

On the Optical Conductivity of Kondo Insulators

The temperature-dependent optical conductivity of a Kondo insulator for different temperatures with impurity doping on the conduction band is studied within the U = ∞ Anderson lattice model in the framework of a slave-boson mean-field theory under the coherent potential approximation. The results show that the depletion of the optical conductivity in low-frequency region decreases with increasing of the temperature, and the system exhibits a transition between a low-temperature insulating phase and a high-temperature metallic phase. With increasing of the impurity concentration, the effect of the impurity scattering could result in a nearly temperature-independent gap behavior. The numerical results on the localization of the electron and its variation with temperature are also discussed with the help of optical sum rule.     

Scattering mechanisms and anomalous conductivity of heavily N-doped 3C-SiC in ultraviolet region

Using the first-principles density functional method, we investigate the band structures and conductivity spectra for N-doped 3C-SiC. It is found that conductivity peaks of heavily N-doped 3C-SiC are observed in the ultraviolet (UV), visible and infrared (IR) regions while the peaks can be only seen in the UV region for 3C-SiC. In the UV region, the conductivity peaks of 3C-SiC are obviously higher than those of N-doped 3C-SiC. According to the data of band structures, we calculate the ionized impurity scattering, inter-carrier scattering and neutral impurity scattering. The calculation results show that the scattering by incomplete ionization N to electrons and inter-carrier scattering have large effect on the conductive behavior of heavily N-doped 3C-SiC at room temperature. In the UV region, the conductivity of 3C-SiC depends on long-wavelength optical wave scattering, which has a longer relaxation time than that inter-carrier scattering and neutral scattering. This is the reason of anomalous conductivity of N-doped 3C-SiC in the UV region.     

Magneto-optics of monolayer and bilayer graphene

The optical conductivity of graphene and bilayer graphene in quantizing magnetic fields is studied. Both dynamical conductivities, longitudinal and Hall’s, are analytically evaluated. The conductivity peaks are explained in terms of electron transitions. Correspondences between the transition frequencies and the magneto-optical features are established using the theoretical results. The main optical transitions obey the selection rule Δn = 1 with the Landau number n. The Faraday rotation and light transmission in the quantizing magnetic fields are calculated. The effects of temperatures and magnetic fields on the chemical potential are considered.     

Tuning the effective fine structure constant in graphene: opposing effects of dielectric screening on short- and long-range potential scattering

We reduce the dimensionless interaction strength alpha in graphene by adding a water overlayer in ultrahigh vacuum, thereby increasing dielectric screening. The mobility limited by long-range impurity scattering is increased over 30%, due to the background dielectric constant enhancement leading to a reduced interaction of electrons with charged impurities. However, the carrier-density-independent conductivity due to short-range impurities is decreased by almost 40%, due to reduced screening of the impurity potential by conduction electrons. The minimum conductivity is nearly unchanged, due to canceling contributions from the electron-hole puddle density and long-range impurity mobility. Experimental data are compared with theoretical predictions with excellent agreement.     

Determination of the LO phonon energy by using electronic and optical methods in AlGaN/GaN

The longitudinal optical (LO) phonon energy in AlGaN/GaN heterostructures is determined from temperature-dependent Hall effect measurements and also from Infrared (IR) spectroscopy and Raman spectroscopy. The Hall effect measurements on AlGaN/GaN heterostructures grown by MOCVD have been carried out as a function of temperature in the range 1.8-275 K at a fixed magnetic field. The IR and Raman spectroscopy measurements have been carried out at room temperature. The experimental data for the temperature dependence of the Hall mobility were compared with the calculated electron mobility. In the calculations of electron mobility, polar optical phonon scattering, ionized impurity scattering, background impurity scattering, interface roughness, piezoelectric scattering, acoustic phonon scattering and dislocation scattering were taken into account at all temperatures. The result is that at low temperatures interface roughness scattering is the dominant scattering mechanism and at high temperatures polar optical phonon scattering is dominant.