生长在Si(OO1)衬底上的超晶格(Si_2)_4/(GaAs)_4的电子能带结构及光学性质

按照Peressi等的第一性原理赝势计算得到的原子几何构形及能带边不连续值,采用紧束缚方法计算了生长在Si(001)衬底上的超晶格(Si_2)_4/(GaAs)_4的电子能带结构及光跃迁振子强度.相应于两种不同的原子几何构形:X端界面及Y端界面情况,超晶格具有不同的基本带隙.但是不管哪种情况,它们都存在能量近乎简并的两类导带底能谷——Γ能谷及△能谷,它们的价带顶都处在Γ点.X端界面超晶格的价带顶附近的状态主要由GaAs层的价态波函数组成.对于Y端界面超晶格的价带顶附近的状态,Si层和GaAs层的价态波函数     

常压MOCVD法生长的p型ZnSe及其光电特性

本文通过常压MOCVD方法,利用NH₃气作为受主掺杂源,在(100)方向的GaAs衬底上生长了ZnSe:N膜。通过测量77K温度下光致发光光谱。观测到了由于掺氮引起的自由到束缚发射(FA)和深中心复合(SA).在低掺杂浓度下FA起主要作用,随着NH₃气浓度增加,FA和SA带的强度随之增强,在重掺杂下SA带成为主要,同时带的半宽度展宽。室温下霍尔测量的结果表明。低掺杂浓度下ZnSe:N膜呈高阻态,而在高掺杂浓度下外延膜呈现P型电导,载流子浓度P～1016cm³.利用p-ZnSe/n-GaAs构成异质pn结,观测到了二极管的整流特性,进一步证实p型ZnSe的实现。     

(CdSe)1(ZnSe)3/ZnSe短周期超晶格多量子阱的共振Ramam谱

在(CdSe)₁(ZnSe)₃/ZnSe短周期超晶格多量子阱中,根据一维线性链模型计算的结果与实验结果的比较表明,我们在不同的共振条件下分别观察到了来自多量子阱的阱中和垒中ZnSe限制纵光学声子模的Raman散射。与GaAs/AlAs量子阱的偏振选择定则不同,在共振条件下,我们在两种偏振配置下都观察到了阱中ZnSe限制模LO₁,并认为这种不同可能来源于样品特殊的电子子带结构和光学声子行为。 关键词：     

高压下ZnSe的电子结构和光学性质

运用密度泛函理论体系下的平面波赝势(PWP)和广义梯度近似(GGA)方法,利用第一性原理计算了不同的压强下ZnSe晶体闪锌矿结构,得到了它的平衡晶格常数、总能量、电子态密度分布、能带结构、光反射与吸收系数等性质,详细讨论了高压下ZnSe的电子结构,并且结合实验结果定性地分析了高压下的光学性质. 关键词： 闪锌矿结构 态密度 能带结构 密度泛函理论     

GaAs(110)面的紧束缚计算

本文研究了GaAs(110)弛豫表面的紧束缚计算,采用了有饱和的slab(薄片)模型,来模拟半无限大的晶体。通常的slab模型有两个表面,本模型与其不同之处在于用类As和类Ga原子来饱和伸向体内的悬挂键,使之只保留一个表面,从而大大降低久期矩阵的阶数。从计算的表面定域态密度表明,采用五层的有饱和的Slab模型,就可以得到较好的结果。 关键词：     

应变层超晶格(InAs)n/(GaAs)n的电子结构与价带能量不连续性

采用内部求和d轨道处理下的线性丸盒轨道方法,对在GaAs衬底上生长的应变层越晶格(InAs)_n/(GaAs)_n(001),(n=1,2,3,4,5)的电子结构进行了第一性原理计算,得出了其能带结构、带隙值和态密度分布.本文得出的(lnAs)_1(GaAs)_1在布里渊区中各高对称点的能隙值与从头赝势方法的计算结果相一致,得出的带隙值与光致发光实验结果符合得很好.为了确定该系统的价带能量不连续值(△E_(?)),并全面考虑各因素对其的影响,本文提出一种基于自治超原胞计算及其冻结势处理下的形变势方法.该方 关键词：     

Zigzag型边界石墨烯纳米带的电子态

在紧束缚近似下, 提出有限系统的Bloch定理方法, 解析计算了Zigzag型石墨烯纳米带的电子态和能带.研究发现, 其电子态有两类, 分别是驻波态和边缘态; 驻波态的波矢为实数, 波函数是正弦函数形式; 边缘态的波矢主要是虚数, 实数部分为零或者π/2, 波函数是双曲正弦函数形式. Zigzag型石墨烯纳米带的能带由驻波态能量和边缘态能量组成, 我们推导了边缘态的关于无限长方向波矢和能量的精确取值范围. 讨论了边缘态和驻波态的过渡点, 发现两种电子态通过不同的方式在受限波矢趋于零时关于格点位置逼近线性关系. 当受限方向也变成无限长时, 可以得到与无限大石墨烯相同的能带关系. 关键词： 紧束缚模型 Zigzag型石墨烯纳米带 边缘态     

Mn/GaAs(100)界面电子结构的同步辐射光电子能谱研究

利用同步辐射光电子能谱,研究了室温下在GaAs(100)表面上淀积的Mn的超薄膜的电子结构.实验发现,在θ<2ML的覆盖度下,Mn3d电子的能量态密度分布与体金属α-Mn差别很大当θ>2ML之后,便逐步接近α-Mn的体电子结构.这一结果可由Mn3d电子的自旋向上带和自旋向下带的交换分裂很好地解释.由此推断,当覆盖度θ<2ML时,在GaAs(100)表面上淀积的Mn的超薄膜具有磁有序结构 关键词：     

不同密度氢吸附金刚石(100)表面的微观结构

利用基于广义梯度近似的密度泛函理论,计算了金刚石(100)表面不同氢吸附密度的平衡态几何结构和态密度.结果表明对于2×1构型,在平行和垂直表面两个方向上发生弛豫,而1×1构型仅在垂直表面方向上发生弛豫.另外,清洁2×1,2×1 ∶0.5H和1×1 ∶1.5H表面,带隙中存在空表面态;而对于1×1 ∶2H和2×1 ∶H两种表面结构,空表面态上移进入导带,带隙中不存在表面态.结合电荷密度分布,探讨了金刚石(100)不同构型和氢吸附密度表面的表面态诱发机理. 关键词： 氢吸附 金刚石 弛豫 表面态     

铁冲击相变的分子动力学研究

用分子动力学方法模拟了单晶铁(Fe)在一定初始温度下冲击相变(α相→ε相)的微观过程，结果显示温度会导致冲击相变压力阈值降低.基于此微观过程，对加卸载波系的传播规律进行了相应计算和分析，结果表明在卸载过程中逆相变波(ε相→α相)相对于波前以当地纵波声速传播，而相对波后以亚声速传播，这可由卸载压力-密度曲线给出相应解释；计算了不同初态的卸载压力-密度状态曲线，并给出了逆相变带的分布，其分布规律显示了卸载过程逆相变的滞后现象. 关键词： 分子动力学 多体势 冲击波 相变     

ELECTRONIC STRUCTURE OF THE ZnTe/CdSe(100) INTERFACES WITH ATOM INTERCHANGE

By using the combination of the first-nearest neighbor tight-binding model sp³s^* and Green function method in the frame of the scattering theory, we studied the electronic structure of ZnTe/CdSe(100) heterojunction with cation layers interchange across ZnSe-like or CdTe-like interface, and presented the interface band structures and wavevector-resolved interface layer densities of states. By comparing with the electronic states of ideal interfaces, we analyzed the nature and origins of all interface states, and discussed the influence of atom layers interchange on interface electronic structure.     

New method for the electronic structure of heterojunctions — Application to the (100) Ge-GaAs interfaces

A method which for the first time can treat two truly semi-infinite semiconductors in contact is introduced and used to study the electronic structure of the two polar (100) Ge-GaAs interfaces. Both the Ge-Ga and the Ge-As interfaces exhibit essentially three interface bands. The nature and origins of these bands are discussed in detail in terms of local densities of states. The results are used to obtain a new interpretation of the experimental data in terms of a stoichiometrically mixed interface.     

Electronic structure of Ge-GaAs(111) and (111) interfaces

The interface states of Ge-GaAs(111) and ($\text{111}$) heterojunctions are calculated by applying extended Hückel theory to a superlattice with alternating Ge and GaAs atomic layers. The band-edge discontinuity, interface bands, and local densities of states are presented. It is found that no interface states are revealed in the fundamental gaps of Ge and GaAs and that there is an appreciable difference in electronic structure between both kinds of interface.     

First surface electronic structure of a wurtzite-type semiconductor the polar and nonpolar surfaces of ZnO

We report the first calculations of the surface electronic structure for a Wurtzite-type semiconductor, namely ZnO. The bulk electronic properties of the material are described by a realistic empirical tight binding Hamiltonian which we obtained by fitting a selfconsistent pseudopotential bulk band structure and experimental bulk XPS and UPS data. Using the scattering theoretical method, we have calculated the surface band structures and wavevector-integrated as well as wavevector-resolved layer densities of states for polar and nonpolar ZnO surfaces. In agreement with experiment, we find no surface states in the gap on clean ZnO surfaces. Within the projection of the bulk valence and conduction bands, however, distinct surface features occur. First, there are ionic O-2p and Zn-4s surface states which have predominantly resonance character. In addition, more covalent back bond and anti back bond surface states are found which are occupied and empty, respectively. We find very good agreement with recent EELS and UPS surface data.     

Lattice structures and electronic properties of CIGS/CdS interface:First-principles calculations

Using first-principles calculations within density functional theory, we study the atomic structures and electronic properties of the perfect and defective （2VCu＋ Incu） CulnGaSe2/CdS interfaces theoretically, especially the interface states. We find that the local lattice structure of （2VCu＋ InCu） interface is somewhat disorganized. By analyzing the local density of states projected on several atomic layers of the two interfaces models, we find that for the （2VCu＋InCu） interface the interface states near the Fermi level in CulnGaSe2 and CdS band gap regions are mainly composed of interracial Se-4p, Cu-3d and S-3p orbitals, while for the perfect interface there are no clear interface states in the CulnGaSe2 region but only some interface states which are mainly composed of S-3p orbitals in the valance band of CdS region.     

Thermomagnetic history effects across the first order magneto-structural transition in the giant magnetocaloric Fe-Rh alloy

We investigate the electronic structure of Sr₂FeMoO₆/SrTiO₃ (SFMO/STO) multilayers using the ab initio Full Potential Linearized Augmented Plane Wave method in order to study their properties within the GGA and GGA+U methods. We examin more especially the role of the interface on the magnetic and transport properties of these multilayers taking into account a possible Fe deficiency at the interface and we show that bulk behaviour is rapidly recovered due to the strong localization of the interfacial perturbation. For perfect interfaces, the whole structure is found half-metallic within the GGA+U method; the situation being ambiguous within the GGA method where SFMO is at the limit of being half-metallic depending on the structural deformation induced by the STO layer. This leads us to the conclusion that such a system could be used as injection electrode and tunnel barrier in magnetic tunnel junctions with a fully spin polarized injected current. For Fe deficient interfaces, we show that the interfacial densities of states are nearly unpolarized showing that this kind of imperfection has potentially a strong impact on the properties of the multilayers.     

CALCULATION OF ELECTRONIC STATES OF Si(337) SURFACE

Using the scattering-theoretic method and employing the nearest-neighbor tight-binding formalism to describe the bulk electronic structure, we have studied the electronic structure of Si(337) surface. The wave-vector-resolved layer densities of states are presented. The results show that there are six surface bound states in the range from -12.0 to 2.0 eV. Some properties of these surface states are discussed.     

Quasiparticle states in superconducting superlattices

The energy bands and the global density of states are computed for superconductor / normal-metal superlattices in the clean limit. Dispersion relations are derived for the general case of insulating interfaces, including the mismatch of Fermi velocities and effective band masses. We focus on the influence of finite interface transparency and compare our results with those for transparent superlattices and trilayers. Analogously to the rapid variation on the atomic scale of the energy dispersion with layer thicknesses in transparent superlattices, we find strong oscillations of the almost flat energy bands (transmission resonances) in the case of finite transparency. In small-period transparent superlattices the BCS coherence peak disappears and a similar subgap peak is formed due to the Andreev process. With decreasing interface transparency the characteristic double peak structure in the global density of states develops towards a gapless BCS-like result in the tunnel limit. This effect can be used as a reliable STM probe for interface transparency.     

Surface electronic structure of SnO2(110)

We report theoretical investigations on the surface electronic structure of the (110)-face of SnO₂, a semiconductor of rutile bulk structure. Starting with a tight binding Hamiltonian for the bulk, we determine the surface electronic structure using the scattering theoretic method. As results we obtain the surface bound states, the surface resonances and the wave-vector resolved surface layer densities of states. The dominant features are two backbond states in the stomach gap of the main valence band and two Sn-s derived states in the lower conduction band region. In the upper valence band region, only weak resonances occur, like in other materials with relatively strong ionicity.