非磁杂质对高Tc超导电性的影响

本文证明了在氧化物高T_c超导体的Anderson晶格模型中,由于序参量是能量的函数,非磁掺杂也具有拆对效应,在稀掺杂情况下,求出了T_c随杂质浓度增加而线性下降的规律,与实验结果相符,文中还计算了掺杂对超导态密度中能隙的影响,结果表明,当非磁掺杂浓度增加时,零温能隙的减小比T_c的下降慢得多,从而在转变为正常态之前可能不出现类似通常BCS超导体磁性掺杂的无能隙区。 关键词：     

Aubry模型的Anderson转变区与能量的关系

在已经证明一维无公度系统Aubry模型存在Anderson转变区的基础上,进一步研究转变区与能量的关系。数值结果表明,高能量区本征态的转变区处于势强度V较低的范围,低能量区本征态的转变区处于势强度V较高的范围。 关键词：     

La掺杂6H-SiC电子结构和光学性质的第一性原理研究

采用基于密度泛函理论的第一性原理计算方法,对未掺杂及La掺杂6H-SiC的电子结构和光学性质进行理论计算.计算结果表明,未掺杂6H-SiC是间接带隙半导体,其禁带宽度为2.045 eV,掺杂La元素,形成P型间接半导体,带隙宽度下降为0.886 eV.未掺杂6H-SiC在价带的低能区,Si-3s、C-2s电子轨道对态密度的贡献较大,在价带的高能区,主要是由Si-3p、Si-3s、C-2p态组成.掺杂后La的5d轨道与6H-SiC的sp~3轨道杂化主要贡献在价带部分,而对导带的贡献相对较小,掺杂后电导率提高.未掺杂时,只有一个介电峰,是价带电子跃迁到导带电子所致,掺杂后有两个介电峰,其中第一个介电峰是由sp~3杂化轨道上的电子跃迁到La原子5d轨道上产生.未掺杂6H-SiC,在能量为10.31处吸收系数达到最大值,掺杂后在能量为7.35 eV处,吸收系数达到最大值.     

二维缺陷GaAs电子结构和光学性质第一性原理研究

采用基于密度泛函理论的第一性原理方法计算了存在Ga空位缺陷和掺杂B原子的二维GaAs的能带结构、态密度和光学性质.计算结果表明空位缺陷二维GaAs显示出金属特性,B原子的引入使体系变为间接带隙半导体,禁带宽度为0.35 eV.态密度计算发现体系低能带主要由Ga的s态、p态、d态和As的s态、p态构成;高能带主要由Ga和As的s态、p态构成.掺杂B原子与存在空位缺陷的二维GaAs相比,静态介电常数相对较低,变为8.42,且易于吸收紫外光,在3.90～8.63 eV能量范围具有金属反射特性,反射率达到52%.     

Zn1-xMnxS(001)稀磁半导体薄膜的能量稳定性、磁性和电子结构

通过基于广义梯度近似的总能密度泛函理论研究不同Mn掺杂浓度的ZnS(001)薄膜的电学和磁学特性. 计算单个Mn原子和两个Mn原子处于各种掺杂位置及不同的磁耦合状态时的能量稳定性.计算了单个Mn原子掺杂和两个Mn原子掺杂的ZnS(001)薄膜的态密度. 不同掺杂组态的p-d杂化的程度不同. 不同掺杂组态,Mn原子所处的晶场环境不同,所以不同掺杂组态的Mn的3d分波态密度峰的劈裂有很大的不同. 掺杂两个Mn原子时,得到三种稳定组态的基态都是反铁磁态. 分析了以上三种能量稳定的组态中,两个Mn原子在不同磁耦合状态下的3d态密度图. 当两原子为铁磁耦合时,由于d-d电子相互作用,使反键态的态密度峰明显加宽. 随着Mn掺杂浓度的增加,Mn原子有相互靠近,并围绕S原子形成団簇的趋势. 对于这样的组态,Mn原子之间为反铁磁耦合能量更低.     

稀磁半导体(Ga1-xFex)As的电子结构,磁性及其稳定性的第一性原理研究

采用基于第一性原理的紧束缚近似线性muffin-tin轨道(TB-LMTO-ASA)的方法,在原子球近似的基础上计算了均匀掺杂的稀磁半导体(Ga1-xFex)As在各掺杂浓度下(x=1,1/2,1/4和1/8)的总能量,由能量最低原理得到其在各稳定点的晶格常数,磁性及相应态密度.计算结果表明了(Ga1-xFex)As的晶格常数随掺杂浓度的增大而减小,在各掺杂浓度下(除x=1)样品都是反铁磁态的,Fe 3d和As 4p之间杂化是引起样品电子结构和磁性变化的主要原因.     

Na掺杂CaMnO_3晶体材料的结构调控、电子结构与光吸收性质的研究

在平面波和赝势法基础上研究了Ca位Na掺杂的钙钛矿型CaMnO_3晶体材料的晶体结构、电子结构和光吸收性质,分析了Na掺杂CaMnO_3晶体材料的电输运过程。结果表明,Na掺杂Ca位使CaMnO_3的晶胞三轴长度均增大,Na掺杂在CaMnO_3中引入了晶格畸变,且晶格畸变是各向异性的。Na掺杂之后,CaMnO_3晶体材料内的O-Mn-O形成的八面体逐步向两个O顶点方向拉长和扭曲。未掺杂和Na掺杂CaMnO_3带隙宽度分别为0.713eV和0.686eV,均呈现明显的半导体特性。在费米能级附近,s态电子对CaMnO_3的态密度贡献最小,p态电子对费米能级以下的态密度贡献最大,d态电子对费米能级以上的态密度贡献最大。Mnp态电子对费米能下方能级形成贡献较大,而Mnd态电子对费米能上方能级形成贡献最大,Op态电子对费米能下方能级形成贡献较大,而Op态电子对费米能上方能级形成贡献最小。与未掺杂CaMnO_3相比,Na掺杂CaMnO_3晶体材料吸收能量向低能量移动,且存在两个强吸收峰,其在6.15eV附近的吸收最强。     

Cr掺杂ZnS纳米管结构和磁性质

采用第一性原理密度泛函理论系统研究Cr原子单掺杂和双掺杂单壁ZnS纳米管的结构和磁性质.研究发现掺杂纳米管的形成能比纯纳米管的形成能低,说明掺杂过程是放热的.单掺杂纳米管的总磁矩主要来自Cr原子3d态的贡献.结果表明Cr原子掺杂单壁ZnS纳米管趋向于铁磁态.但铁磁态和反铁磁态的能量差仅为0.036 eV.为获得室温铁磁性,我们用一个C原子替代掺杂体系中的一个S原子.计算发现铁磁态的能量比反铁磁态低0.497eV.表明此掺杂体系可能获得室温铁磁性.     

Fe掺杂单壁ZnS纳米管磁性质

采用第一性原理密度泛函理论系统研究Fe原子掺杂单壁ZnS纳米管的结构和磁性质.首先比较掺杂纳米管的稳定性.结果表明,掺杂纳米管的形成能比纯纳米管的形成能低,说明掺杂过程是一个放热反应.单掺杂纳米管的总磁矩等于掺杂的磁性原子的磁矩,主要来自Fe原子3d态的贡献.Fe原子掺杂单壁ZnS纳米管趋向于反铁磁态.为了得到稳定的铁磁态,用一个C原子替代掺杂体系中的一个S原子.计算发现铁磁态的能量比亚铁磁态低0.164 eV的.在铁磁态和反铁磁态之间存在的巨大的能量差,表明此掺杂体系可能获得室温铁磁性.     

Cr掺杂ZnS纳米管结构和磁性质（英文）

采用第一性原理密度泛函理论系统研究Cr原子单掺杂和双掺杂单壁Zn S纳米管的结构和磁性质.研究发现掺杂纳米管的形成能比纯纳米管的形成能低,说明掺杂过程是放热的.单掺杂纳米管的总磁矩主要来自Cr原子3d态的贡献.结果表明Cr原子掺杂单壁Zn S纳米管趋向于铁磁态.但铁磁态和反铁磁态的能量差仅为0.036 e V.为获得室温铁磁性,我们用一个C原子替代掺杂体系中的一个S原子.计算发现铁磁态的能量比反铁磁态低0.497e V.表明此掺杂体系可能获得室温铁磁性.     

Suppression of the virtual anderson transition in the impurity band of doped quantum well structures

We have previously observed activation-type conductivity with low activation energies of heavily doped p-GaAs/AlGaAs quantum well structures at low temperatures. It has been attributed to the delocalization of the electron states near the maximum of a narrow impurity band in the sense of the Anderson transition. The possibility of this delocalization at a relatively low impurity concentration is associated with the narrowness of the impurity band in the presence of weak disorder. In this case, charge carriers were activated from the tail of the band and their presence was due to the background (weak) compensation. In this work, we study the dependence of the above virtual Anderson transition on the external compensation and impurity concentration. It has been found that an increase in the compensation does not initially affect the Anderson transition; however, at a higher compensation, it leads to the suppression of the transition owing to the growing disorder. An increase in the impurity concentration also initially leads to the suppression of the Anderson transition due to the disorder associated with the partial overlap of the Hubbard bands. However, the conductivity becomes metallic at a fairly high concentration due to the Mott transition.     

Spin thermopower and thermoconductance in a ferromagnetic graphene nanoribbon

The spin thermoelectric properties of a zigzag edged ferromagnetic (FM) graphene nanoribbon are studied theoretically by using the non-equilibrium Green's function method combined with the Landauer-Büttiker formula. By applying a temperature gradient along the ribbon, under closed boundary conditions, there is a spin voltage ΔV(s) inside the terminal as the response to the temperature difference ΔT between two terminals. Meanwhile, the heat current ΔQ is accompanied from the 'hot' terminal to the 'cold' terminal. The spin thermopower S?=?ΔV(s)/ΔT and thermoconductance κ?=?ΔQ/ΔT are obtained. When there is no magnetic field, S versus E(R) curves show peaks and valleys as a result of band selective transmission and Klein tunneling with E(R) being the on-site energy of the right terminal. The results are in agreement with the semi-classical Mott relation. When |E(R)|??M, the quantized value of [Formula: see text] appears. In the quantum Hall regime, because Klein tunneling is suppressed, S peaks are eliminated and the quantized value of κ is much clearer. We also investigate how the thermoelectric properties are affected by temperature, FM exchange split energy and Anderson disorder. The results indicate that S and κ are sensitive to disorder. S is suppressed for even small disorder strengths. For small disorder strengths, κ is enhanced and for moderate disorder strengths, κ shows quantized values.     

Resonant scattering by impurities in metals and the Anderson model

The Anderson Hamiltonian, written in a representation where the extra orbital is not orthogonal to the conduction states, is used to derive a general theory of the electronic structure of dilute alloys. The theory describes both simple impurities in the over-complete or Wolff limit, and transition or rare-earth impurities where the scattering of the conduction electrons has a resonance. The extra-orbital of Anderson is shown to be identical to a bound state extracted from higher bands by the impurity potential, and overlapping the conduction band in energy. The resonant scattering of conduction electrons is described by a pseudopotential, which is singular in energy, in analogy to the theory of band structures of pure transition elements. The position and width of the resonance, as well as a direct scattering potential introduced by the non-orthogonality, are given in terms of Anderson's parameters. The resonance is narrowed by the non-orthogonality and disappears in the over-complete limit.     

Role of the incipient Anderson transition in electronic energy transfer in mixed organic crystals

The role of disorder in impurity bands in mixed organic crystals is examined in terms of the Anderson model. A coherent potential approximation is used to calculate averaged Green's functions; the L(E) criterion is employed to study the transition in the nature of the eigenstates. The transition is found to take place at a concentration c?, which is qualitatively in agreement with experiments. Our interpretation of the experimental results indicate a continuous variation of the transport properties above c?. Electronic energy transfer experiments in mixed organic solids can give a unique opportunity to study basic questions of localization effects.     

硅中的过渡元素杂质能级

本文提出了半导体中过渡元素杂质的一个简单模型,用格林函数方法计算了硅中替代和间隙原子产生的杂质能级和波函数。发现两者的性质有很大的差别。替代原子只有当d原子能级V_d低于价带顶时才能产生杂质能级。它的波函数主要是悬键态,当能级靠近导带边时变成正键态。间隙原子只有当V_d高于价带顶时才能产生杂质能级。它的波函数主要是中心原子d态,当能级靠近导带边时变成弱反键态。最后定性地说明了过渡元素杂质能级的化学趋势和一些实验事实。 关键词：     

Calculation of chemisorption energies of oxygen on narrow-gap semiconductors

Newns' self-consistent model for hydrogen chemisorption on transition metals is extended to calculate the chemisorption energy ΔE of oxygen on Si, Ge and III–V compounds. ΔE is found to depend on the widths of the energy gap and valence band, the crystal work function and the crystal plane, |ΔE₍₁₀₀₎|>|ΔE₍₁₁₁₎|. In general, larger ΔE's are associated with wider energy gaps.     

Local moment and ferromagnetic state formation in dilute,degenerate d-electron alloys: Ferromagnetic versus antiferromagnetic interactions

In this note the Kim [1] non-degenerate Anderson model (NDAM) of random dilute alloys treatment of local moment and ferromagnetic state formation is generalized to the ten-fold degenerate Anderson model (TDAM) of Siegel and Kemeny [2], Siegel [3,4] and Moriya [12]. We first determine how an impurity state is modified by neighboring impurities. For a simple binary alloy the local electron state at each impurity site depends upon the local distribution of other impurities. Second we derive a TDAM general relationship for the occurrence of a local moment on one impurity and the ferromagnetic ordering of the total impurity spins. Lastly we derive the impurity-impurity TDAM magnetic interaction; for the direct transfer interaction the impurity-impurity magnetic interaction can be ferromagnetic or antiferromagnetic depending upon the fractional occupation of impurity states. At each stage we compare our results with those of Kim's NDAM treatment.     

Magnetic properties of diluted magnetic semiconductors: Quantum Monte Carlo approach

The magnetic correlation between magnetic impurities in semiconductors is investigated by performing the quantum Monte Carlo (QMC) simulation. The Anderson Hamiltonian with the realistic parameters obtained by the local density approximation (LDA) calculation is employed. The LDA calculation gives a dispersion of the host (GaAs) electron and the mixing energy between host and magnetic impurity (Mn). The mixing between host and impurity electrons generates the impurity bound state in the energy gap of semiconductors. The long range ferromagnetic coupling is observed when the Fermi energy locates between the band edge and the impurity bound state. The ferromagnetic coupling is enhanced by decreasing temperature.     

Marginal Fermi liquid resonance induced by a quantum magnetic impurity in d-wave superconductors

We consider a model of an Anderson impurity embedded in a d(x(2)-y(2))--wave superconducting state to describe the low-energy excitations of cuprate superconductors doped with a small amount of magnetic impurities. Because of the Dirac-like energy dispersion, a sharp localized resonance above the Fermi energy, showing a marginal Fermi liquid behavior ( omega ln omega as omega-->0), is predicted for the impurity states. The same logarithmic dependence of self-energy and a linear frequency dependence of the relaxation rate are also derived for the conduction electrons, characterizing a new universality class for the strong coupling fixed point. At the resonant energies, the spatial distribution of the electron density of states around the magnetic impurity is also calculated.     

Superconductor-insulator transition in (PbzSn1−z )0.84In0.16Te

The superconductor-insulator transition that occurs at liquid helium temperatures in the (Pb_zSn_1?z )_0.84In_0.16Te semiconductor system with varying lead concentration z = 0.5–0.9 is experimentally investigated. The transition is attributed to the change in the energy characteristics of In impurity centers due to the variation in the amount of lead. The insulator state appears with the transition from the mixed band-impurity conduction, which is characterized by resonant scattering of carriers into the quasilocal indium impurity states, to the hopping conduction between indium impurity states. The sample with z = 0.8 is found to exhibit a variable range hopping conduction described by Mott’s law. Factors that lead to the hopping conduction via impurity states are considered.