Co掺杂β-FeSi2电子结构及光学性质的第一性原理研究

采用基于密度泛函理论的第一性原理赝势平面波方法,对不同Co含量的β-FeSi2的能带结构,态密度、分态密度和光学性质进行了计算和比较.几何结构和电子结构的计算结果表明,Co掺杂使得β-FeSi2的晶格常数a增大,b和c变化不大,晶格体积增大.Fe1-xCoxSi2的能带结构变为直接带隙,禁带宽度从0.74 eV减小到0...     

AlN/InN和AlN/GaN超晶格能带结构研究

利用Krönig-Penney 模型和形变势理论,从理论上探讨了纤锌矿型AlN/InN和AlN/GaN超晶格系统的能带结构及不同应变模式对能带结构的影响,计算得到了能带结构随各亚层参量变化的一般性规律、超晶格的能量色散关系、应变造成的影响以及不同亚层厚度的系统禁带宽度和导带第一子禁带宽度.研究发现,通过改变亚层厚度可以从不同形式设计能带结构,应变会改变系统禁带宽度,使带阶和子能带明显窄化,价带结构趋于复杂甚至生成准能带结构.与实验结果对比后发现,该模型适于模拟窄势阱结构超晶格,而对于宽势阱则必须 关键词： AlN/InN和AlN/GaN超晶格 Krönig-Penney模型 应变 子能带     

立方KCaF_3电子、弹性和光学性质的第一性原理研究

基于密度泛函理论和赝势平面波近似法计算研究了立方钙钛矿KCaF_3的弹性、电子和光学性质.基态时,KCaF_3平衡晶格常数、体积弹性模量和实验及其他计算值一致.根据Hooke定律和Christoffel方程,研究了KCaF_3弹性常数Cij、体积弹性模量B、各向同性波速和弹性各向性异性因子随压力的变化关系.从电子能带理论出发,计算得到了KCaF_3电子能带、态密度和Milliken电荷布居数,并对其电子性质进行了详细分析.结果显示:立方钙钛矿KCaF_3为直接带隙绝缘体材料,其禁带宽度为6.22 e V;电荷主要从Ca和K原子向F原子转移;立方钙钛矿KCaF_3属于纯粹的共价型化合物.同时,本文还计算研究了KCaF_3的光学介电函数、吸收系数、复折射率、能量损失谱和反射系数等光学性质.     

稀土元素La掺杂β-FeSi2的几何结构和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赝势平面波方法,对稀土元素La掺杂β-FeSi2的几何结构、能带结构、态密度进行了理论计算.几何结构的计算表明:La掺杂后使β-FeSi2的晶格常数a、b、c都变大了,使得晶胞体积也相应增大;La掺杂β-FeSi2的置换位置为FeⅡ位.电子结构的计算表明:能带结构为直接带隙,禁带宽度变窄仅为0.013eV;费米面进入价带,能带数目增多,态密度峰值减小,费米面附近载流子浓度显著增大.这些结果为β-FeSi2光电材料掺杂改性的实验和理论研究提供理论依据.     

由球形原子构成的多种周期性介电结构的光子能带计算

采用矢量平面波方法计算了由球形空气原子构成的体心立方结构和六角密堆结构的光子能带，两种结构下都看到了贯通整个布里渊区的禁带。本文预言周期性介电结构的最大折射率调制度和最大禁带宽度对应于同样的原子体积分数，而且这个最佳的原子体积分数是结构无关的。文中还计算了由各向异性介电小球构成的面心立方结构的光子能带并看到了禁带，这与各向同性介电小球构成的面心立方结构很不相同。     

硅酸锌的电子结构

采用局域密度泛函理论和第一性原理的方法,计算四方结构和六角结构硅酸锌的平衡晶格常数、电子态密度和能带结构。计算结果表明,四方结构硅酸锌的平衡晶格常数为0.71048nm,六角结构为1.40877nm,两者与实验值的误差均在1%左右。态密度图显示,主要电子态分布在-7.18～0.00eV和2.79～10.50eV两个能量区域;同时,不同元素电子对导带和价带有不同贡献,其中氧的p态电子对价带顶贡献最大,锌的s态电子对导带底贡献最大。能带计算表明,四方与六角结构硅酸锌均为直接带隙半导体,禁带宽度分别为2.66,2.89eV。     

光全息制作的变形面心立方结构光子晶体的带隙

四束激光从空气直接入射到平面结构的感光树脂所制备的面心立方结构实际上是一种不但晶格沿[111]方向拉伸,而且其格点也在[111]方向被拉长的变形面心立方结构。在对这种变形面心立方结构的光子晶体的晶格形状及能带分布的研究中,通过利用麻省理工学院的光子晶体能带计算程序计算了各种参量对此变形面心立方结构的蛋白石和反蛋白石的能带分布的影响,发现在一定条件下该结构的蛋白石会出现完全光子带隙。用激光全息聚合法在正胶的环氧树脂中可制作反蛋白石模板,若用此模板制作硅蛋白石,当晶格沿[111]方向拉伸2.1倍和硅的占空比为13.7%时出现最大的带隙宽度。此最大带隙宽度的结构的制作光路是三角锥形光路,对称地环绕中央光束的三束外围激光束之间夹角为54.0°,三束外围激光束与中央激光束夹角为31.6°。     

C掺杂β-FeSi2的电子结构和光学特性研究

采用基于密度泛函理论的第一性原理赝势平面波方法,对C掺杂p-FeSi2的几何结构、能带结构、态密度和光学性质进行了理论计算.几何结构和电子结构的计算表明:C掺杂后使得β-FeSi2的晶格常数a和b减少,c变化不大,晶格体积减小;C掺杂后的 β-FeSi2能带结构仍为准直接带隙,禁带宽度变窄,直接带隙与间接带隙的能量差值不变,C的掺杂消弱了Fe的3d态电子,费米能级附近的电子态密度主要由Fe的3d态电子贡献.光学性质的计算表明:与未掺杂时相比,介电函数的实部ε1减少,虚部ε2的峰值减少并向高能方向有一微小的偏移,吸收系数有所降低.计算结果为β-FeSi2光电材料的应用和设计提供了理论指导.     

立方KCaF3电子、弹性和光学性质的第一性原理研究

基于密度泛函理论和赝势平面波近似法计算研究了立方钙钛矿KCaF3的弹性、电子和光学性质。基态时,KCaF3平衡晶格常数、体积弹性模量和其他计实验和算值一致。根据Hooke定律和Christoffel方程,研究了KCaF3弹性常数Cij、体积弹性模量B、各向同性波速和弹性各向性异性因子随压力的变化关系。从电子能带理论出发,计算得到了KCaF3电子能带、态密度和Milliken电荷布居数,并对其电子性质进行了详细分析。结果显示：立方钙钛矿KCaF3为直接带隙绝缘体材料,其禁带宽度为6.22eV;电荷主要从Ca和K原子向F原子转移;立方钙钛矿KCaF3属于纯粹的共价型化合物。同时,本文还计算研究了KCaF3的光学介电函数、吸收系数、复折射率、能量损失谱和反射系数等光学性质。     

结构参数对聚苯乙烯光子晶体能带结构的影响

本文讨论了平板式光子晶体能带结构的计算方法,并利用平面波展开法研究了聚苯乙烯材料制作的平板式光子晶体的能带结构与晶格类型、填充比两个主要结构参数之间的关系.计算给出了晶格类型及填充比发生变化时光子禁带的变化规律.研究发现,当填充比(r/a)介于0.1～0.5之间时,四边形晶格结构和六角形晶格结构奇模和偶模均存在光子带隙,蜂窝状晶格只有偶模存在光子带隙,而且只有当填充比r/a＞0.46时才出现光子带隙.本文所得结果对聚苯乙烯光子晶体的制作和进一步应用研究奠定了理论依据.     

Holstein极化子能带和有效质量的温度依赖性

使用正则变换方法,考察了一维Holstein极化子能带和有效质量的温度依赖性。结果表明,对于一定的电子声子耦合强度,Holstein极化子能带宽度随温度升高而变窄,有效质量随温度升高而增大。特别是当电子声子耦合强度足够大时,极化子能带宽度在很小的温度范围内会迅速地变为零,我们认为这种情况实际上是极化子从能带状态向自陷局域态的迅速转变,这与通常的相变现象有点相类似。当电子声子耦合常数越大时,极化子有效质量随温度的升高而增加得越快。很显然,研究电子声子相互作用,对理解固体的光学和输运等性质将有重要的意义。     

Spectroscopy of stop bands in artificial opals filled with an alcohol solution of potassium iodide

The spectral position of the stop bands in photonic crystals based on artificial opals filled with an alcohol solution of potassium iodide is investigated. The energy-band structure of samples with quartz globules 230 nm in diameter is modeled based on the dispersion equation. The spectral position of the stop bands in the [111] direction at different solution concentrations is determined. The conditions for forbidden-band ??collapse?? are established. The possibility of applying artificial opals in optical cavities of lasers of different types is analyzed.     

Effective-Field Theory on High Spin Systems with Biaxial Crystal Field

Based on the effective-field theory with self-spin correlations and the differential operator technique, physical properties of the spin-2 system with biaxial crystal field on the simple cubic, body-centered cubic, as well as faced-centered lattice have been studied. The influences of the external longitudinal magnetic field on the magnetization, internal energy, specific heat, and susceptibility have been discussed in detail. The phenomenon that the magnetization in the ground state shows quantum effects produced by the biaxial transverse crystal field has been found.     

Effective-Field Theory on High Spin Systems with Biaxial Crystal Field

Based on the effective-field theory with self-spin correlations and the differential operator technique,physical properties of the spin-2 system with biaxial crystal field on the simple cubic, body-centered cubic, as well as faced-centered lattice have been studied. The influences of the external longitudinal magnetic field on the magnetization,internal energy, specific heat, and susceptibility have been discussed in detail. The phenomenon that the magnetization in the ground state shows quantum effects produced by the biaxial transverse crystal field has been found.     

Influence of impurity hydrogen on the structure and properties of bulk Li and pressure effects

The structure and properties of a 16-atom body-centered cubic lithium cell with an interstitial hydrogen atom are studied using a pseudopotential-plane-wave method within the density functional theory at 0 K and high pressures. The host lattice is dramatically distorted by the introduction of H. Although the hydrogen atom is stable at the tetragonal site in perfect bcc host lattice, it favors the octahedral site formed by six non-equivalent Li atoms after full relaxation of the cell, showing P4/mmm symmetry within the pressures ranging from 0 to 6 GPa. The lattice ratio (a/c) changes irregularly with external pressure at about 3 GPa. The hydrogen band lies in the bottom of the valence band, separated by a gap from the metallic bands, illustrating the electronegativity of hydrogen. High reflectivity in the low frequency area induced by the impurity hydrogen is observed when only interband transitions are taken account of. A dip in reflectivity due to parallel band transitions is observed at ∼0.4 eV. Another dip at ∼4.3 eV appears when external pressure increases over 4 GPa.     

The energy bands of quantized spin waves and the uniaxial anisotropy in a biferromagnetic system

The eigenproblems of quantized spin waves in a (100) ferromagnetic bilayer system have been investigated theoretically using the interface rescaling approach. The energy-band structure of the system has been obtained and the effect of the uniaxial bulk anisotropy field of easy-axis type on the energy bands are explored thoroughly. It is found that all kinds of eigenmodes of the spin waves in the biferromagnetic system are determined by the bulk exchange coupling constant, the interface exchange coupling constant, the spin of lattice, the number of atomic layers and the uniaxial bulk anisotropy. Especially, we explore the effect of the uniaxial bulk anisotropy field of easy-axis type on the energy bands of first Brillouin zone and the existence condition of all kinds of the eigenmodes.     

An exact analytic treatment of an ordered binary alloy in a Bethe lattice including first and second nearest neighbour interactions

Exact analytic formulae are obtained for the electronic structure of an ordered binary alloy in a Bethe lattice described by a tight-binding hamiltonian that includes nearest neighbour and second nearest neighbour interactions. Some interesting results are obtained and discussed in the text.     

量子自旋波本征值及易轴型各向异性对其的影响

本文考虑体单轴各向异性利用界面重参数化方法从理论上严格推导了两层异质铁磁质中量子自旋波的本征值,并模拟计算了简立方晶格结构 (100) 第一布里渊区的能带结构,特别研究了易轴型体单轴各向异性对本征值的影响.结果发现在这样的体系中存在体模、禁闭模和界面模;各种本征模与体交换作用、界面交换作用、晶格自旋、原子层数有关,而且各向异性直接影响各种本征模的存在条件. 关键词： 铁磁薄膜 自旋波 各向异性     

The Influence of the Direction of External Magnetic Field on the Band Structure of Magneto-Photonic Crystals

Specific features of the energy-band structure of magneto-photonic crystals have been studied. The problem of the propagation of light through a finite layer of a magneto-photonic crystal has been solved by the modified Ambartsumyan layer-summation method. The effect of the direction of an external magnetic field on the band structure has been studied in detail and shown to alter the number of forbidden bands, change the frequency widths of these bands, and modify their polarization-related properties. Such systems have been shown to possess four eigenpolarizations.     

两体和三体相互作用下的非线性Landau-Zener隧穿的圈结构研究

在加速光晶格中玻色-爱因斯坦凝聚体（BEC）,当同时考虑两体和三体相互作用时,其能级结构、隧穿率出现了独特的特性.在一维加速光晶格中的BEC,当两体和三体相互作用参数满足一定条件时,非线性两能级体系的能级结构中出现了圈结构,研究得出了圈的宽度随两体和三体相互作用参数变化的关系,并由此分析圈结构的出现及其大小对BEC隧穿率的影响.