p—HgCdTe反型层中子能带电子的基态能量

用变分自洽方法求解了ｐ－ＨｇＣｄＴｅ金属－绝缘体－半导体（ＭＩＳ）结构Ｎ型反型层子能带的基态能量Ｅ０及其与表面电子浓度的关系。计算中考虑了窄禁带半导体Ｈｇ１－ｘＣｄｘＴｅ带间相互作用所引起的非抛物带结构、波函数平均效应、共振缺陷态、Ｚｅｎｅｒ隧穿、以及电场在屏蔽长度内的衰减等因素，导出了子能带基态能量Ｅ０的计算公式并获得了与实验符合较好的结果。     

UO2的电子结构及光学性质的第一性原理研究

采用局域自旋密度近似 (LSDA)和有效库仑相关能 (U) 方法研究了UO₂的晶格参数、能带结构和光学常数. 计算得到的UO₂晶体的晶格常数为5.40 ?,带隙宽度为1.82 eV,正确预测了UO₂的反铁磁性半导体基态性质. 能带结构和介电函数的分析结果表明,铀的6d电子在晶体场中发生劈裂形成两个能级,与实验结果较为符合.     

Heusler合金Li2AlX(X=Ga，In)的晶格动力学和电子特性

本文计算了Heusler合金Li₂AlGa和Li₂AlIn的晶格参数、体积模量、体积模量的一阶导数、 电子能带结构、声子色散曲线和声子态密度,并与密度泛函理论中的广义梯度近似计算结果进行比较. 计算的晶格参数与文献有很好的一致性. 两个Heusler合金的电子能带结构表明它们是半金属结构. 并利用声子色散曲线和声子密度图研究Heusler合金晶格动力学. Li₂AlGa和Li₂AlIn Heusler合金在基态呈现动力学稳定.     

非对称方势阱中的激子及其与声子的相互作用

采用类LLP(Lee-Low-Pines)变换和分数维变分法,在讨论有限深非对称方势阱Ga_1－xAl_xAs/ GaAs/Ga_0.7Al_0.3As的分数维基础上,计算了其中激子的基态能量以及声子对其影响,随着势阱宽度增加,激子能量先减小后增大,出现一个最小值.讨论了一侧势垒高度变化对分数维、激子基态能量的影响,并发现声子作用使得激子能量明显增大.另外,非对称方势阱中的激子结合能随阱宽的减小而增     

经验赝势法在GaAs/Ge,AlAs/GaAs和AlAs/Ge异质结能带排列理论计算中的应用

在异质结能带排列的理论计算中，采用经验赝势能带计算方法，并将平均键能Ｅ_m作为参考能级，计算了GaAs/Ge,AlAs/GaAs和AlAs/Ge三种异质结的整体能带结构和排序（包括价带、导带和带隙），获得完整且较准确的理论计算结果，其价带偏移ΔＥ_ｖ的计算值分别为０.５７，０.５０和１.０７ｅＶ．     

相对论平均场理论对196Pb超形变态的研究

在形变约束的相对论平均场理论框架下, 用TMA, PK1, NL3和NL-SH相互作用对¹⁹⁶Pb的超形变态进行了系统研究. 给出了¹⁹⁶Pb的位能曲线、基态和超形变态的形变以及超形变态退激的激发能. ¹⁹⁶Pb的基态为β₂≈－0.15的扁椭球, 超形变激发态为β₂≈0.60的长椭球, 激发能在4－5MeV之间, 势阱深度在1－2.2MeV之间. 这些结果与最近观测的实验数据符合得非常好, 表明相对论平均场理论能够较好地描述¹⁹⁶Pb超形变转动带带首的能量.     

萤石结构TiO2的电子结构和光学性质

利用第一性原理计算了立方相萤石TiO₂的晶胞参数，能带结构和电子态密度.结果显示萤石TiO₂属于间接带隙半导体材料，其间接禁带宽度(Γ→X)E_g为2.07eV，比常见的金红石和锐钛矿TiO₂的禁带宽度窄.为了更清楚地了解萤石的光学性质，利用Kramers-Kronig色散关系，分别对萤石和金红石TiO₂的复介电常数、吸收率等参数进行了计算，并将二者结果做了     

FeN3掺杂扶手椅型石墨烯纳米条带的极强电流极化和微分负导效应

本文运用第一性原理研究了FeN₃掺杂扶手椅型和锯齿型石墨烯纳米条带的电子结构和输运性质. 结果表明,FeN₃掺杂可导致两种类型的条带的能带结构发生显著变化,导致体系具有稳定的室温铁磁基态. 但是,只有扶手椅型条带具有明显的负微分电导和极强的电流极化效应(接近100%). 这是由于FeN₃掺杂引入孤立的两条自旋向下能级,导致极强的电流极化. 同时,它们与自旋向下的不同子能带的耦合强度完全不同,导致体系呈现出负微分电导行为. 结果说明,通过FeN₃掺杂扶手椅型石墨烯纳米条带也可用于制备自旋电子学器件.     

Ⅲ-V族化合物半导体Λ轴光学声子形变势的研究

本文在LMTO-ASA能带计算中,采用冻结声子模型,系统地研究了Ⅲ-V族化合物半导体的Λ轴光学声子形变势随k值的变化关系,提供了9种Ⅲ-V族化合物在Λ轴不同k值情况下的光学声子形变势d₃₀(Λ), d₁₀(Λ,val)和d₁₀(Λ,con)的第一原理计算结果。     

噁唑体系激发态质子转移和失活的理论研究

利用高精度的CASSCF和MS-CASPT2电子结构计算方法系统地研究了2-(2'-羟基苯基)-4-甲基噁唑的光物理和光化学机理. 在CASSCF级别,首先优化得到势能面极小结构和圆锥交叉结构,及激发态质子转移、异构化、和失活的极小能量路径. 然后用MS-CASPT2方法对所有得到的结构和能量路径进行单点能量校正,我们发现在含有OH…N氢键的构象异构体中,激发态质子转移基本上是一个无垒的过程;在含OH…O 氢键的构象异构体中,激发态质子转移被抑制了. 此外,找到两个能量较低的酮式S₁/S₀圆锥交叉结构,使得激发态质子转移生成的S₁酮式结构可以很快失活到达基态. 但是,醇式S₁/S₀圆锥交叉结构能量较高,抑制了S₁醇式结构的激发态失活.     

Quantum properties of two-dimensional electron gas in the inversion layer of Hg1−xCdxTe bicyrstals

The electronic and magnetotransport properties of conduction electrons in the grain boundary interface of p-type Hg_1−xCd_xTe bicrystals are investigated. The results clearly demonstrate the existence of a two-dimensional degenerate n-type inversion layer in the vicinity of the grain boundary. Hydrostatic pressure up to 10³ MPa is used to characterize the properties of the two-dimensional electron gas in the inversion layer. At atmospheric pressure three series of quantum oscillations are revealled, indicating that tthree electric subbands are occupied. From quantum oscilations of the magnetoresistivity the characteristics parameters of the electric subbands (subband populations n_si, subband energies E_F−E_i, effective electron masses m^*_ci) and their pressure dependences are established. A strong decrease of the carrier concentration in the inversion layer and of the corresponding subband population is observed when pressure is applied A simple theoretical model based on the triangular-well approximation and taking into account the pressure dependence of the energy band structure of Hg_1−xCd_xTe is use to calculate the energy band diagram of the quantum well and the pressure dependence of the subband parameters.     

Rashba splitting in MIS structures HgCdTe

The measured parameters of spin-orbit spectral splitting in HgCdTe-based MIS structures with positive and negative Kane gap E _g are compared with the parameters calculated using the three-and four-band Kane model. The disregard of the finite spin-orbit splitting Δ of the valence band in calculations leads to exaggerated values of Rashba splitting (especially for E _g < 0) even for small ratios |E _g|/Δ, although the subband parameters averaged over two spin branches of the spectrum in the two-, three-, and four-band Kane approximations for the same concentrations are practically identical. In the zero-gap HgCdTe, the measured as well as calculated values are noticeably higher, but the four-band approximation leads to values of splitting for both materials which are 20–40% lower than the experimental value. The inclusion of the interband interaction reduces these discrepancies, but does not eliminate them completely. It is shown that the approximations of the 2D spectrum with spin-orbit splitting linear in quasimomentum, which are conventionally used in the analysis, may lower the effective Rashba parameter by a factor of 2–4.     

Monte Carlo calculation of hot electron drift velocity in silicon (100)-inversion layer by including three subbands

A Monte Carlo calculation of the drift velocity of hot electrons in quantized silicon inversion layers for (100)-oriented surface has been performed by considering the three lowest subbands. The intersubband and intervalley phonons conform to the surface Brillouin zone structure and are assumed to have bulk values of deformation potential constants. It is found that most of the electrons tend to occupy the E_0′ subband at about 10 kV cm^-1. The effect of surface-oxide-charge scattering is found to be quite important. The calculated curves show a change of slope at about 10 kV cm^-1 and do not show clear saturation. This is in contrast with the experimental curve which shows first a smooth variation and then tends to saturate.     

Band mixing in narrow gap semiconductors

The interaction of conduction and valence bands in narrow gap semiconductors such as InSb and HgCdTe influences the position and width of subband energy levels in space-charge layers. While a nonzero width can only occur if electrons from the conduction band can tunnel into approximately degenerate states of the valence band the level shifts due to band mixing are always present. We present a Green's function treatment which allows in a simple way to discuss the dependence of band mixing effects on the parameters of thek·p-Hamiltonian in particular the band gap. The essential qualitative feature of the level shifts is adecrease of subband energy separation withdecreasing effective mass. This agrees with recent experimental results for Hg_1-x Cd _x Te.     

Optical and intervalley scattering in quantized inversion layers in semiconductors

The momentum relaxation time for scattering of electrons in quantized levels of an inversion layer on a semiconductor surface is calculated for interactions via optical and intervalley phonons. A selection rule is found which prohibits transitions between subbands belonging to the same valley or set of valleys, at least in the zero order to which these scattering processes may occur. Relaxation times for the zero-order interaction and the first-order interaction are obtained for intervalley phonons. The results are applied to the case of a (100)-silicon surface, with electrons in the three lowest subbands (with energy levels E₀, E₁, E'₀) of the two sets of valleys. Agreement with the experimental data of Fang and Fowler is good when the combined effects of intervalley and acoustic scattering are considered.     

Interband transitions and electronic properties of InAs/GaAs quantum dots embedded in AlxGa1−xAs/GaAs modulation-doped heterostructures

Reflection high-energy electron diffraction, atomic force microscopy, transmission electron microscopy, and double-crystal X-ray curves showed that high-quality InAs quantum dot (QD) arrays inserted into GaAs barriers were embedded in an Al_0.3Ga_0.7As/GaAs heterostructure. The temperature-dependent photoluminescence (PL) spectra of the InAs/GaAs QDs showed that the exciton peak corresponding interband transition from the ground electronic subband to the ground heavy-hole subband (E₁-HH₁) was dominantly observed and that the peak position and the full width at half maximum corresponding to the interband transitions of the PL spectrum were dependent on the temperature. The activation energy of the electrons confined in the InAs/GaAs QDs was 115 meV. The electronic subband energy and the energy wave function of the Al_0.3Ga_0.7As/GaAs heterostructures were calculated by using a self-consistent method. The electronic subband energies in the InAs/GaAs QDs were calculated by using a three-dimensional spatial plane wave method, and the value of the calculated (E₁-HH₁) transition in the InAs/GaAs QDs was in reasonable agreement with that obtained from the PL measurement.     

ARPES measurements on Si(1 1 1) hole subband induced by Pb and Ga adsorption

The subband dispersions in the Si(1 1 1) p-type inversion layers induced by Pb and Ga adsorbed surface structures were measured by angle-resolved photoemission spectroscopy (ARPES). The surface structures used here were and Si(1 1 1)6.3 × 6.3-Ga. is a new surface phase found in this study. Because it is significant in our study to investigate potential effects of surface superstructures on the hole subband dispersion, we investigated the subband energy levels quantitatively comparing them with those calculated using the triangular approximation. It was found that the energy separation of the adjacent subband quantum levels in the inversion layers induced by gallium adsorption does not follow the triangular approximation. The possible band bending shape was proposed to explain the quantum level spacing of the subbands in Ga-induced inversion layers.     

Energy levels of n-channel accumulation layer on InP surface

Electronic structure of the low lying quantized subbands is calculated for the electron accumulation layer on InP (100) system in a metal-insulator-semiconductor (MIS) structure. Hartree self-consistent technique at an arbitrary temperature has been used, neglecting many-body effects. In contrast to Si MIS system, a second subband is found to be populated even at low temperatures and moderate densities. Excitation energy, E₁₀, is found to be about 30–40 meV in the temperature range 0–300 K at an electron density of 10¹² cm^?2.     

Structural and electronic properties of cubic SrHfO3 surface: First-principles calculations

Structural, electronic and chemical bonding properties of the (0 0 1) surface of cubic SrHfO₃ have been investigated with both SrO and HfO₂ termination using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory. The relaxed structures of two slabs have been analyzed, which shows the interplanar distance of two slabs has the same changed trend. The electronic band structures and density of states of two slabs have been discussed, showing the reduced band gaps by comparison with those of bulk system. The chemical bonding between Sr and O between the surface layer and subsurface layer as well as Hf and O has been increased. The surface energy, work function and stability have been calculated, which indicates SrO-terminated slab is more stable.