ZnS(111)表面电子结构研究

利用Ｍｕｆｉｎ-Ｔｉｎ轨道线性组合（ＬＭＴＯ）法，采用ｓｌａｂ模型计算了半导体ＺｎＳ（１１１）表面的电子结构，给出了总体、局域及分波态密度，分析了两种ｓｌａｂ模型的表面稳定性和表面态．理论态密度曲线与ＺｎＳ（１１１）表面同步辐射光电子能谱相符合     

结构振动模态声辐射理论及试验研究

从结构振动声辐射的一般规律、自由声场的声功率辐射理论和结构振动模态原理入手,对结构振动模态的声辐射与外加激励、模态参数之间的关系进行了理论推导和研究,得到,当激振点不变,振动模态辐射的平均声压级的变化量与激振力级的变化量之比为1;若激振力不变,任意两点处激振振动模态辐射的平均声压级的变化量与相应点振型元素级的变化量之比为1.对以上结果试验验证表明:理论值与实测值基本相符.     

Growth and Characterization of A1GaN/A1N/GaN HEMT Structures with a Compositionally Step-Graded A1GaN Barrier Layer

A new A1GaN/A1N/GaN high electron mobility transistor （HEMT） structure using a compositionally step-graded A1GaN barrier layer is grown on sapphire by metalorganic chemical vapour deposition （MOCVD）. The structure demonstrates significant enhancement of two-dimensional electron gas （2DEG） mobility and smooth surface morphology compared with the conventional HEMT structure with high A1 composition A1GaN barrier. The high 2DEG mobility of 1806 cm2/Vs at room temperature and low rms surface roughness of 0.220 nm for a scan area of 5μm×5 μm are attributed to the improvement of interracial and crystal quality by employing the stepgraded barrier to accommodate the large lattice mismatch stress. The 2DEG sheet density is independent of the measurement temperature, showing the excellent 2DEG confinement of the step-graded structure. A low average sheet resistance of 314.5Ω/square, with a good resistance uniformity of 0.68%, is also obtained across the 50 mm epilayer wafer. HEMT devices are successfully fabricated using this material structure, which exhibits a maximum extrinsic transconductance of 218 mS/ram and a maximum drain current density of 800 mA/mm.     

Microstructure and magnetic characteristics of nanocrystalline Ni0.5Zn0.5 ferrite synthesized by a spraying-coprecipitation method

Nanocrystalline Ni0.5Zn0.5 ferrite with average grain sizes ranging from 10 to 100 nm is prepared by using a spraying-coprecipitation method. The results indicate that the nanocrystalline Ni0.5Zn0.5 ferrite is ferromagnetic without the superparamagnetic phenomenon observed at room temperature. Specific saturation magnetization of nanocrystalline Nio.sZno.5 ferrite increases from 40.2 to 75.6 emu/g as grain size increases from 11 to 94nm. Coercivity of nanocrystalline Ni0.5Zn0.5 ferrite increases monotonically when d 〈 62 nm.The relationship between the coercivity and the mean grain size is well fitted into a relation Hc - d^3. A theoretically evaluated value of the critical grain size is 141nm larger than the experimental value 62nm for nanocrystalline Ni0.5Zn0.5 ferrite. The magnetic behaviour of nanocrystalline Ni0.5Zn0.5 ferrite may be explained by using the random anisotropy theory.     

TiB2高压下的电子结构研究

 用自洽的LMTO-ASA方法计算了TiB₂压缩状态下的电子结构。计算中考虑了除自旋-轨道耦合外的所有相对论效应。结果表明，随着压缩程度的增加，Ti-B之间的轨道杂化程度也增加，而在电子能带结构中出现了一个新的赝能隙（Pseudogap）或低谷。该赝能隙与高压下晶体结合更加紧密是联系在一起的。从Ti到B的电荷转移随压缩程度的增加而减小，但在所考虑的压缩范围内，这一效应不显著。     

振荡引向自组装

随着电子与机械元件越来越趋于小型化 ,这给科学家和工程师们提出了一个巨大的挑战 ,要求他们努力地生产出毫米和纳米量级的组件 .这个问题的可能出路之一是发展一种能使材料自组装的工艺技术 .现在 ,美国Argonne国家实验室与俄罗斯科学院微结构物理研究所的科学家们 ,正致力于发展一种新的方法 ,来促使微型粒子能自组装成一些复杂的图案结构 .在宏观领域有大量的实验曾证实 :将沙石、轴承滚珠或其他颗粒状的物质装于容器内进行搅拌 ,在重力与粒子间相互碰撞的作用下 ,通过振荡可以出现从八角的蜂窝状到无序的旋涡状等多种式样的和美丽的图…     

半导体量子器件物理讲座 第一讲 异质结构和量子结构

随着半导体材料超薄层外延生长和微细加工技术的进展,人们已研制成功多种多样的半导体量子器件,以量子理论为基础,以半导体量子器件为研究对象,形成了一门新的学科－半导体量子电子学和量子光电子学,文章着重介绍半导体异质结构和量子结构,包括其能带结构、态密度分布等性质。     

含杂六角密积结构原子簇Al12M的电子结构

本文用多重散射波(Xα-SW)法对含3d族过渡金属杂质的六角密积(hcp)结构原子簇Al₁₂M(M为Cr,Mn,Fe,Co和Ni)的电子结构作自洽计算。结果表明,杂质的存在对体系的费密能级附近的电子态有重要的影响。体系的一些重要性质,如电离势并非随杂质原子序的变化作单调变化。 关键词：     

Structural, Optical and Electrical Properties of ZnS/Porous Silicon Heterostructures

ZnS films are deposited by pulsed laser deposition on porous silicon （PS） substrates formed by electrochemical anodization of p-type （100） silicon wafer. Scanning electron microscope images reveal that the surface of ZnS films is unsmoothed, and there are some cracks in the ZnS films due to the roughness of the PS surface. The x-ray diffraction patterns show that the ZnS films on PS surface are grown in preferring orientation along cubic phase β-ZnS （111） direction. White light emission is obtained by combining the blue-green emission from ZnS films with the orange-red emission from PS layers. Based on the I-V characteristic, the ZnS/PS heterojunction exhibits the rectifying junction behaviour, and an ideality factor n is calculated to be 77 from the I-V plot.     

Optical properties of germanium dioxide in the rutile structure

We present first-principles calculations for the optical properties of germanium dioxide in the rutile structure. The electronic band structure has been calculated self-consistently within the local density approximation using the full-potential linearized augmented plane wave method. The electronic band structure shows that the fundamental energy gap is direct at the center of the Brillouin zone. The determinant role of a band structure computation with respect to the analysis of the optical properties is discussed.     

FeVO_4电子结构的第一性原理研究

采用基于密度泛函理论的第一性原理方法研究了三斜结构FeVO_4的结构,基态的能带结构、总态密度和分波态密度.将FeVO_4非共线的螺旋磁结构简化为六种不同的反铁磁结构,通过比较不同自旋构型的总能确定了基态磁结构.能带计算和总态密度结果均显示FeVO_4是能隙为2.19 e V的半导体,与实验结果相符.考虑Fe原子的在位库仑能,FeVO_4的能带结构和态密度都发生变化,说明FeVO_4晶体是一个典型的强关联电子体系.     

FeS2(pyrite)电子结构与光学性质的密度泛函计算

采用局域密度近似的自洽密度泛函理论计算了FeS2的电子结构与光学性质。费米能级附近区域的能带与态密度计算表明价带极大值在X（100）点和导带极小值在G（000）点，直接带隙和音接带隙分别为0.74eV、0.6eV。并用电子结构信息精确计算了介质极化矩阵元，从而给出了FeS2的介电函数虚部及相关光学参量，理论结果与实验符合甚佳。     

Hybrid functional electronic structure of PbPdO?, a small-gap semiconductor

PbPdO?, a ternary compound containing the lone pair active ion Pb2? and the square planar d?Pd2? ion, has attracted recent interest because of the suggestion that its electronic structure, calculated within density functional theory using either the local density or the generalized gradient approximation, displays zero-gap behavior. In light of the potential ease of doping magnetic ions in this structure, it has been suggested that the introduction of spin, in conjunction with zero band gap, can result in unusual magnetic ground states and unusual magnetotransport. It is known that most electronic structure calculations do not properly obtain a band gap even for the simple oxide PdO, and instead obtain a metal or a zero-gap semiconductor. Here we present density functional calculations employing a screened hybrid functional which correctly obtain a band gap for the electronic structure of PdO. When employed to calculate the electronic ground state of PbPdO?, a band gap is again obtained, which is consistent with both the experimental data on this compound, as well as a consideration of valence states and of metal-oxygen connectivity in the crystal structure. We also present comparisons of the absolute positions (relative to the vacuum level) of the conduction band minima and the valence band maxima in α-PbO, PdO and PbPdO?, which suggest ease of p-type doping in PbPdO?, that has been observed even in nominally pure materials.     

Non-Local Density Functional Description of Poly-Para-Phenylene Vinylene

A fully non-local exchange-correlation formalism the weighted density approximation （WDA）, has within the framework of density functional theory, known as been applied to the conjugated polymer poly-para-phenylene vinylene （PPV） and is shown to lead to a marked improvement in the agreement of theory and experiment for the electronic band structure of the conjugated polymer. In particular, some new model WDA functions are developed, which substantially increase the electronic band gap of the polymer relative to those obtained with the local density approximation and generalized gradient approximation. The calculated band gap of PPV is quantitatively or atleast semiquantitatively in agreement with the experimental data.     

硼烯纳米带能带结构和态密度的第一性原理研究

基于密度泛函理论,采用第一性原理的方法计算H修饰边缘不同宽度硼稀纳米带的电荷密度、电子能带结构、总态密度和分波态密度。结果表明,硼烯纳米带的宽度大小影响着材料的导电性能,宽度5的硼烯纳米带是间接带隙简并半导体,带隙值为0.674 eV,而宽度7的硼烯纳米带却具有金属材料的性质。分波态密度表明,宽度5的硼烯纳米带的费米能级附近主要是由B-2s、2p电子态贡献,H-1s主要贡献于下价带且具有局域性,消除了材料边缘的不稳定性。宽度7的B-2p和H-1s电子态贡献的导带和价带处于主导地位,费米能级附近B-2p和H-1s电子态的杂化效应影响材料的整体发光性能。     

锰掺杂二硅化铬电子结构和光学性质的第一性原理计算

采用基于第一性原理的密度泛函理论(DFT)赝势平面波方法计算了锰掺杂二硅化铬(CrSi2)体系的能带结构、态密度和光学性件质.计算结果表明末掺杂CrSi2属于间接带隙半导体间接带隙宽度△ER=0.35 eV;Mn掺杂后费米能级进入导带,带隙变窄,且间接带隙宽度△Eg=0.24 eV,CrSi2转变为n型半导体.光学参数发生改变,静态介电常数由掺杂前的ε1(O)=32变为掺杂后的ε1(O)=58;进一步分析了掺杂对CrSi2的能带结构、态密度和光学性质的影响,为CrSi2材料掺杂改件的研究提供r理论依据.     

3C-SiC材料p型掺杂的第一性原理研究

采用基于第一性原理的密度泛函理论平面波超软赝势法,研究了SiC材料p型掺杂的晶体结构和电子结构性质,得到了优化后体系的结构参数,掺杂形成能,能带结构和电子态密度,计算得到掺杂B,Al,Ga在不同浓度下的禁带宽度.结果表明:随着掺杂B原子浓度的增大,禁带宽度随之减小;而随着掺杂Al,Ga原子浓度的增大,禁带宽度随之增大;在相同浓度下,掺杂Ga的禁带宽度大于掺杂Al,掺Al禁带宽度大于掺B. 关键词： SiC 电子结构 掺杂 第一性原理软件     

Mn掺杂ZnO光学特性的第一性原理计算

采用基于密度泛函理论(DFT)的第一性原理平面波超软赝势方法计算了纤锌矿ZnO及不同量Mn 掺杂ZnO 晶体的电子结构，分析了掺杂对ZnO 晶体的能带结构、电子态密度、差分电荷分布的影响. 计算结果表明，随着Mn 掺杂含量的增加，ZnO 禁带宽度相应增加并且对紫外吸收区的光吸收能力也随之增强.     

Mn掺杂ZnO光学特性的第一性原理计算

采用基于密度泛函理论(DFT)的第一性原理平面波超软赝势方法计算了纤锌矿ZnO及不同量Mn 掺杂ZnO 晶体的电子结构,分析了掺杂对ZnO 晶体的能带结构、电子态密度、差分电荷分布的影响. 计算结果表明,随着Mn 掺杂含量的增加,ZnO 禁带宽度相应增加并且对紫外吸收区的光吸收能力也随之增强. 关键词： 密度泛函理论(DFT) 第一性原理 超软赝势 Mn掺杂ZnO