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Hg_1-xCd_xTe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。     

高Tc（Hg,Pb）—1223相超导体的EPMA研究

在ＨｇＢａ２Ｃａ２Ｃｕ３Ｏ８＋δ（Ｈｇ－１２２３相）超导体中，我们以Ｐｂ部分代替Ｈｇ，成功地合成了（Ｈｇ，Ｐｂ）－１２２３相超导体，并对这些样品进行了ＸＲＤ、ＴＥＭ、ＳＥＭ和ＥＤＸ等分析。本文着重报导ＥＭＰＡ分析的结果：在我们最佳合成的（Ｈｇ，Ｐｂ）－１２２３超导样品中，正离子比为Ｈｇ：Ｐｂ：Ｂａ：Ｃａ：Ｃｕ＝０．６６：０．３４４：２：１．９８：２．９７，氧含量为８．４１；以及样品的主相为（Ｈｇ，     

Hg—Ba—Ca—Cu—O系超导性的研究

我们用Ｓｃｈｉｌｌｉｎｇ等人的方法制备出了Ｈｇ－Ｂａ－Ｃａ－Ｃｕ－Ｏ超导化合物系，并用Ｘ－ｒａｙ衍射、ＴＥＭ－磁化率及电阻等实验测量对它们进行了初步研究。由ＴＥＭ观察，证实了在ＨＢＣＣＯ系中存在Ｈｇ－１２０１相，Ｈｇ－１２１２相和Ｈｇ－１２２３相，用高－Ｑ振动子技术，对ＨｇＢａ２ＣｕＯ４＋ｙ样品作了磁通点阵融化的力学测量，从而估计出该样品的不可逆线的形状。我们还对Ｈｇ－１２２３样品作了事后退火处理     

Hg－Ba－Ca－Cu－O系超导性的研究

我们用Ｓｃｈｉｌｌｉｎｇ等人的方法制备出了Ｈｇ－Ｂａ－Ｃａ－Ｃｕ－Ｏ超导化合物系，并用Ｘ－ｒａｙ衍射、ＴＥＭ、磁化率及电阻等实验测量对它们进行了初步研究．由ＴＥＭ观察，证实了在ＨＢＣＣＯ系中存在Ｈｇ－１２０１相，Ｈｇ－１２１２相和Ｈｇ－１２２３相．用高－Ｑ振动子技术，对ＨｇＢａ２ＣｕＯ４＋ｙ样品作了磁通点阵融化的力学测量，从而估计出该样品的不可逆线的形状．我们还对Ｈｇ－１２２３样品作了事后退火处理研究，在氧气中退火可使该样品的Ｔｃ略有增高，这些结果表明Ｈｇ－１２２３样品的超导相可能处在微弱的“ｕｎｄｅｒ－ｄｏｐｅｄ”态．     

GaAs／AlGaAs异质结中二维电子气能带的Landau能级耦合

采用栅压比谱技术，在相对较低的磁场下，到ＧａＡｓ／ＡｌＧａＡｓ异质结中二维电子气第零子有带的Ｎ＝１Ｌａｎｄａｕ参级与高达第五子能带的Ｎ＝０Ｌａｎｄａｕ能级共振耦合现象，由此精确测量了各子能带能量间距，并与自洽的理论计算结果上比较，同时讨论了共振子能带－Ｌａｎｄａｕ能级耦合所引起的Ｌａｎｄａｕｃ能级分裂大小与有带量子数的关系。     

零温下掺杂浓度x=0.5时的钙钛矿型锰氧化物磁有序和电荷有序？…

为了解释实验上观测到的ｘ＝０．５掺杂时的钙钛矿型锰氧化物磁有序和电荷有序的共存，我们使用包含巡游电子近邻排斥作用的哈密顿量，运用Ｈａｔｒｅｅ－Ｆｏｃｋ近似，引入两个序参量，得到了能带结构，并讨论了其填充情况；计算了几种不同位形下的能量，得到磁有序和电荷有序共存的必要条件；结合其他小组的工作，可以从理论上得出ＣＥ型反铁磁＋电荷有序在特定参数区将成为系统基态。     

Hg2,Hg^2＋2,Hg3,Hg^4＋3原子簇的电子结构和光谱的SCC—D…

利用ＳＣＣ－ＤＶ－Ｘα方法计算了Ｈｇ２，Ｈｇ＾２＋２，Ｈｇ３，Ｈｇ＾４＋３原子族的结构和光谱，分析了体系的稳定性和影响分子轨道的因素及可能的光谱跃迁波长，所得结果与所报道的实验结果作了比较。     

第一性原理计算XHfO3(X=Ba,Sr)的结构、弹性和电子特性

采用基于密度泛函理论的第一性原理计算方法研究了钙钛矿结构的BaHfO3和SrHfO3的基态性质,包括优化后的晶格常数、弹性常数、体弹性模量、剪切模量、态密度、能带结构和电荷密度.计算结果表明BaHfO3和SrHfO3具有比较大的体弹性模量,它们都是间接带隙的半导体材料,Ba或Sr原子与HfO3基团之间形成的化学键主要是离子键,而Hf原子与O原子之间形成的主要是共价键.     

零温下掺杂浓度x=0.5时的钙钛矿型锰氧化物磁有序和电荷有序共存相的理论研究

为了解释实验上观测到的ｘ＝０．５掺杂时的钙钛矿型锰氧化物磁有序和电荷有序的共存，我们使用包含巡游电子近邻排斥作用的哈密顿量，运用ＨａｔｒｅｅＦｏｃｋ近似，引入两个序参量，得到了能带结构，并讨论了其填充情况；计算了几种不同位形下的能量，得到磁有序和电荷有序共存的必要条件；结合其他小组的工作，可以从理论上得出ＣＥ型反铁磁＋电荷有序在特定参数区将成为系统基态．     

新型Hg系高Tc超导体(Hg_(0.8)Mo_(0.2))Sr_2(Y_(1-x)Ca_x)Cu_2O_(6+δ)的拉曼光谱

新型Ｈｇ系高Ｔｃ超导体（Ｈｇ０．８Ｍｏ０．２）Ｓｒ２（Ｙ１－ｘＣａｘ）Ｃｕ２Ｏ６＋δ的拉曼光谱许存义左健冯建平（中国科学技术大学结构分析开放实验室合肥２３００２６）吴若（江西师范大学物理系南昌３３００２７）ＲａｍａｎＳｐｅｃｔｒａｏｆｔｈｅＮｅｗＳｅ...     

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.     

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.     

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.