FIRST-PRINCIPLE SELF-CONSISTENT PSEUDOPOTENTIAL CALCULATION OF THE ELECTRONIC STRUCTURES OF SHORT-PERIOD (GaAs)m(AlAs)n SUPERLATT1CES

With the local density approximation, the band structares of the short-period (GaAs)₁(AlAs)₁ and (GaAs)₂(AlAs)₁ superlattices are calculated by using the first-principle self-consistent pseudopotential method. The results show that the (GaAs)₁(AlAs)₁ superlattice is an indirect semiconductor, and the lowest conduction band state is at point R in the Brillouin zone; the (GaAs)₂(AlAs)₁ superlattice is a direct semiconductor and the lowest conduction band state is at point Γ. The squared matrix elements of transition are calculated. The pressure coefficients of energy gaps of the (GaAs)₁(AlAs)₁ and (GaAs)₂(AlAs)₁ superlattices are calculated and compared with those obtained by hydrostatic pressure experiments.     

无序对金属超晶格电子结构的影响——CPA方法

本文用一种简单的哈密顿模型,在紧束缚近似下,只计及对角矩阵元的无规分布,用CPA方法自洽地计算了无序所引起的金属超晶格电子结构的变化,给出了某些参数下局部态密度和自能曲线。 关键词：     

GaAs/AlAs super-flat interfaces in GaAs/AlAs and GaAs/(GaAs) (AlAs) quantum wells grown on (4 1 1)A GaAs substrates by MBE

Effectively atomically flat GaAs/AlAs interfaces over a macroscopic area (“super-flat interfaces”) have been realized in GaAs/AlAs and GaAs/(GaAs) (AlAs) quantum wells (QWs) grown on (4 1 1)A GaAs substrates by molecular beam epitaxy (MBE). A single and very sharp photoluminescence (PL) peak was observed at 4.2 K from each GaAs/AlAs or GaAs/(GaAs) (AlAs) QW grown on (4 1 1)A GaAs substrate. The full-width at half-maximum (FWHM) of a PL peak for GaAs/AlAs QW with a well width ( ) of 4.2 nm was 4.7 meV and that for GaAs/(GaAs) (AlAs) QW with a smaller well width of 2.8 nm (3.9 nm) was 7.6 meV (4.6 meV), which are as narrow as that for an individual splitted peak for conventional GaAs/AlAs QWs grown on (1 0 0) GaAs substrates with growth interruption. Furthermore, only one sharp peak was observed for each GaAs/(GaAs) (AlAs) QW on the (4 1 1)A GaAs substrate over the whole area of the wafer (7 7 mm ), in contrast with two- or three-splitted peaks reported for each GaAs/AlAs QW grown on the (1 0 0) GaAs substrate with growth interruption. These results indicate that GaAs/AlAs super-flat interfaces have been realized in GaAs/AlAs and GaAs/(GaAs) (AlAs) QWs grown on the (4 1 1)A GaAs substrates.     

清洁Si(111)表面电子结构的理论研究

本文报道在原子集团模型下用CNDO-SCF方法对清洁Si(111)表面电子结构的系统研究结果:(1)计算了表面上的净电荷分布、电荷转移以及局域在各原子轨道上的电荷;发现T₃⁰,T₃⁺和T₃^-式的表面悬挂键结构较难存在;表面原子趋于形成带有分数电荷的悬挂键,而实际上这些悬挂键彼此结合成弯键;表面原子及其悬挂键上有净电荷积累,且有很强的定域性和取向性。(2)计算了原子集团模型的静 关键词：     

FTIR-spectroscopy of (GaAS)n/(AlAs)m superlattices

The optical properties of (GaAs)_n/(AlAs)_m superlattices in the infra-red spectral region have been studied. The confinement of optical phonons has been observed in both GaAs and AlAs layers of superlattices under investigation. The superlattice modes caused by the coupling between LO phonons and collective intersubband excitations have been found in doped superlattices. Macroscopic and microscopic calculations have been used for the analysis of experimental results. Good agreement with experiment has been obtained.     

CdTe(110)弛豫表面电子态的计算

利用形式散射理论，采用次近邻的紧束缚模型计算了CdTe（110）弛豫表面的电子结构，给出了总体、局域及分波态密度，并给出了表面能带．所得到的结果与实验和第一原理计算结果符合得很好．通过分析表面态的变化，指出表面发生弛豫的原因主要是阴阳离子的p态电子的相互作用加强所致． 关键词：     

Layer ordering and faulting in (GaAs)n/(AlAs)n ultrashort-period superlattices

We report studies of (GaAs)(n)/(AlAs)(n) ultrashort-period superlattices using synchrotron x-ray scattering. In particular, we demonstrate that interfaces of these superlattices contain features on two different length scales: namely, random atomic mixture and ordered mesoscopic domains. Both features are asymmetric on the two interfaces (AlAs-on-GaAs and GaAs-on-AlAs) for n>2. Periodic compositional stacking faults, arising from the intrinsic nature of molecular-beam epitaxy, are found in the superlattices. In addition, the effect of growth interruption on the interfacial structure is discussed. The relevant scattering theory is developed to give excellent fits to the data.     

ZnSe/GaAs(100)界面电子结构的计算

利用形式散射理论的格林函数方法，采用紧束缚最近邻近似下的sp³s模型，计算了ZnSe/GaAs(100)两类界面(Se/Ga和As/Zn界面)的电子结构.分别给出了两类界面的界面带结构和波矢分辨的层态密度及其分波态密度.计算结构表明，在ZnSe/GaAs(100)两类界面的禁带隙中均无界面态，而在其价带区均存在三条束缚的界面带和四条半共振带；通过比较，分析了两类界面的界面态特征及其来源. 关键词：     

(GaAs)1-xGe2x系统中的有序结构及其电子性质

从原子位形概率波理论出发得到了(GaAs)_1-xGe_2x系统中可能出现的、稳定的完全有序结构。以此为基础,利用从第一性原理出发的自洽LMTO方法,系统地研究了组份x=0.5时5种典型的有序结构相应的电子性质。结果表明,具有不同有序结构的材料的电子特性差别很大。材料中Ga-Ge和Ge-As键的比率越高,材料越有可能呈现金属性。 关键词：     

用赝势微扰法计算某些半导体的能带结构(用于GaAs,GaP和Ga[As1-xPx]合金)

用赝势微扰法计算了GaAs,GaP和Ga[As_1-xP_x]合金的能带。赝势选择的原则是使计算所得直接能隙和间接能隙与实验值相符合。计算结果表明,不但能带次序准确,而且与室温下的实验值符合得很好。基于由GaAs到GaP晶格常数和赝势是线性变化的假设,计算了GaP含量为20％,50％和80％时Ga[As_1-xP_x]合金的能带。当GaP含量为41％时,直接能隙和间接能隙相等,这一数值刚好是Spitzer和Fenner的实验值的平均值。此时,由于很好满足光激射器p-n结所要求的条件,因此可望在光激射器中得到应用,它们的能带也就有一定的参考价值。     

ZnS(110)表面原子几何与电子特性的计算

用总能量最小方法，确定了ZnS(110)表面的原子几何结构，得到与弹性低能电子衍射实验相符的结果．利用格林函数的散射理论方法，计算了题ZnS(110)表面的电子结构，与第一性原理的计算结果进行了比较．讨论了晶格弛豫对表面电子特性的影响． 关键词：     

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.     

Al_nW_m(n+m=3)混合小团簇的结构和稳定性的密度泛函研究

在相对论原子核势近似下,采用密度泛函理论B3LYP方法,对AlnWm(n m=3 )结构进行优化,得出稳定的平衡结构,计算了稳定结构的电离势,电子亲和能,最高占据 轨道(HUMO)和最低空轨道(LUMO)及二者之间的能隙.得出混合团簇较单一成分团簇稳定的结论.     

稀土金属Sm/Si(100)2×1界面形成电子结构的同步辐射光电子能谱研究

利用同步辐射芯能级和价带光电子能谱研究了室温下Ｓｍ／Ｓｉ（１００）２×１界面的形成与电子结构．实验结果表明，膜生长有几个不同阶段，分别为Ｓｍ原子聚集（Θ＜０.５ＭＬ）、反应扩散（０.５ＭＬ≤Θ≤４—６ＭＬ）和金属Ｓｍ膜生长．与Ｓｉ（１１１）７×７相比，Ｓｍ在Ｓｉ（１００）２×１的界面反应和扩散都得到加强．结合理论模型，讨论了该界面的形成与界面结构     

K(m,n)方程的对称性约化

利用对称性约化的直接法,给出了具有非线性色散情况下的K(m,n)模型的所有对称性约化.从第一种约化方程的Painlev啨性质分析可知,K(m,n)模型仅当m=n+1和m=n+2时是可积的.特殊情况下(行波约化),这种约化的解可用一个积分表示.给出了K(m,1)和K(m,m)的一般孤波解的明显表达式. 关键词：     

应力对(GaP)1/(InP)1(111)超晶格体内和表面电子结构的影响

考虑到应力对超薄层(GaP)₁/(InP)₁(111)结构中Ga-P和In-P键长的作用为均匀分布的情况,本文提出在紧束缚近似下,将应力的影响直接反映到Harrison的交迭积分项中,并利用Recursion方法全面计算了由Keating模型确定的稳定(GaP)₁/(InP)₁(111)超晶格体内和表面的电子结构,结果表明,这种材料的带隙为1.88eV,它比体材料GaP(2.91eV)和InP(1.48eV)的平均值小 关键词：     

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     

A TIGHT-BINDING CALCULATION OF LAYERED ULTRTHIN COHERENT STRUCTURES(LUCS)

The present article describes the calculation of the sub-band structure and atomic plane projected model of newly reported artificial materials,Layered Ultrathin Coherent Strucures (LUCS),by means of the Green's function method in the tight-binding approximation while only taking into account the nearest neighbor matrix elements.A formulation of a more accurate method for he same purpose,in terms of linear combinations of muffin-tin orbitals and interface plane wave orbitals is given in the appendix.