宽禁带半导体材料CuYO2的第一性原理研究

本文利用基于第一性原理的广义梯度近似方法分析研究宽禁带半导体材料CuYO2能带结构、晶格常数和态密度。计算结果表明,CuYO2的价带区主要由Cu的3d态和O的2p态构成,而导带区主要由Y的3d态组成。在进行+U修正之后,随着U参量的增加,CuYO2的价带区和导带区发生分裂,导带区中Y的3d主峰向高能区移动导致导带扩大,带隙也随之扩大,当U取值为3eV时导带底由L点转变为Γ点,表明+U计算主要修正CuYO2导带从而能较好的改进理论带隙值。     

透明导电氧化物CuScO2的密度泛函理论研究

本文利用基于第一性原理的广义梯度近似方法分析研究透明导电氧化物CuScO2能带结构、态密度和杂质能级．计算结果表明,CuScO2的价带区主要由Cu的3d态和O的2p态构成,而导带区主要由Sc的3d态组成．在进行＋U修正之后,随着U参量的增加,CuScO2的导带区发生分裂导致导带扩大,带隙也随之扩大,表明＋U计算能较好地改进CuSc02带隙值;本文还比较分析了各种掺杂元素在CuSc02的杂质能级,发现Mg原子替位掺杂Sc能有效改善CuScO2的P型导电性能．     

XPO4(X=Lu, Y)电子结构的第一性原理研究

基于密度泛函理论(DFT)第一性原理对LuPO₄和YPO₄两种磷酸盐晶体的电子结构进行计算模拟.结果表明:LuPO₄的带隙为5.639 eV,YPO₄的带隙为4.884 eV.通过对态密度的分析得知LuPO₄的导带主要贡献来自Lu的5d态电子,费米能级附近价带主要由Lu的4f态和O的2p态电子贡献. YPO₄的导带主要贡献来自Y的4d态电子,价带顶的主要贡献来自于O的2p态电子.通过电荷密度和布局分析得知了材料内部原子间的电荷转移情况,进而对原子间成键情况进行了分析与讨论.     

LaPO4和ScPO4电子结构和光学性质的第一性原理研究

本文采用基于密度泛函理论的第一性原理平面波赝势方法,对LaPO₄和ScPO₄的能带结构、电子态密度及光学性质进行计算和分析.计算结果表明：LaPO₄的禁带宽度为5.646 eV,ScPO₄的禁带宽度为4.531 eV. LaPO₄晶体价带顶主要由P-3s、P-3p及O-2p态贡献,导带底主要是由La-5d态贡献;ScPO₄晶体价带顶主要由P-3s、P-3p及O-2p态贡献,导带顶主要是由Sc-3d态贡献.就光学性质而言,ScPO₄的静介电常数是2.03,比LaPO₄(1.92)的静介电常数大,体系极化能力较好.     

Te掺杂单层MoS2的电子结构与光电性质

采用基于密度泛函理论的第一性原理计算,研究了Te掺杂对单层MoS₂能带结构、电子态密度和光电性质的影响。结果表明,本征单层MoS₂属于直接带隙半导体材料,其禁带宽度为1.64 eV。本征单层MoS₂的价带顶主要由S-3p态电子和Mo-4d态电子构成,而其导带底则主要由Mo-4d态电子和S-3p态电子共同决定;Te掺杂单层MoS₂为间接带隙半导体材料,其禁带宽度为1.47 eV。同时通过Te掺杂,使单层MoS₂的静态介电常数增大,禁带宽度变窄,吸收光谱产生红移,研究结果为单层MoS₂在光电器件方面的应用提供了理论基础。     

BaHf0.5Ti0.5O3电子结构与光学性质的第一性原理研究

基于密度泛函理论体系下的广义梯度近似（GGA）,利用第一性原理方法研究了BaHf_0.5Ti_0.5O₃的电子结构和光学性质.计算结果表明,BaHf_0.5Ti_0.5O₃是一种间接带隙半导体材料,其导带底主要由Ba、Hf和Ti的d态电子构成,价带顶则主要由O的p态、Hf和Ti的d态电子构成;理论计算的介电函数最高峰的峰位与实验结果吻合较好,相对误差小于4%;吸收系数最大峰值为2.43×10⁵cm^-1,且吸收主要集中在低能区,静态折射率为2.01,能量损失峰出现在13.24 eV处.研究结果为BaHf_0.5Ti_0.5O₃光电材料设计与应用提供了理论依据.     

OsSi2电子结构和光学性质的研究

采用基于第一性原理的密度泛函理论赝势平面波方法,对正交相OsSi₂的电子结构、态密度和光学性质进行了理论计算,能带结构计算表明它是一种间接带隙半导体,禁带宽度为0813 eV;其价带主要由Os的5d和Si的3p态电子构成;导带主要由Si的3s,3p以及Os的5d态电子构成;静态介电常数ε₁（0）=1543; 折射率n＝393并利用计算的能带结构和态密度分析了OsSi₂的介电函数、吸收系数、折射率、反射率、 关键词： 2')" href="#">OsSi₂ 第一性原理 电子结构 光学性质     

KDP和尿素晶体电子结构的第一性原理研究

基于第一性原理的平面波超软赝势法对KDP(KH₂PO₄)和尿素(CH₄N₂O)晶体的能带结构、电子态密度、电荷差分密度以及布局分析进行了计算讨论.结果表明:尿素晶体中的C1-O1、C1-N1、N1-H2和N1-H1键都具有共价键特性,带隙值为4.636 eV,价带顶主要由H-1s与N、O的2p态贡献,导带底主要是H-1s与C、N、O的2p态贡献;KDP晶体的H1-O1键具有离子性而P1-O1则具有共价性,带隙宽度为5.713 eV,价带顶主要由O-2p以及P-3p贡献,导带底主要由H-1s、P-3s和3p以及K-4s和3p态贡献.     

硫钒铜矿化合物电子结构和电致变色特性的第一原理研究

基于密度泛函的第一原理赝势平面波方法,计算晶体结构、电子结构和光学性质,研究硫钒铜矿化合物Cu₃VS₄、Cu₃NbS₄和Cu₃TaS₄的电子输运及电致变色特性,探讨作为透明半导体材料应用于太阳能电池和电致变色器件的可能性.电子结构的计算表明这类化合物是间接带隙半导体,其电子能带的导带底和价带顶分别位于布里渊区的X点和R点.价带顶的电子本征态主要来自于Cu原子的d电子轨道,而导带底电子态主要来源于VB族元素原子的d电子轨道.能带结构、电荷布居分析、电子局域化函数和光吸收及反射谱的计算表明这些硫钒铜矿化合物属于极性共价半导体,具有较高的电荷迁移率和优良的电致变色特性,可应用于高效电致变色器件.     

FeS2多晶薄膜电子结构的实验研究

用磁控溅射方法制各纯Fe薄膜，并硫化合成FeS₂. 采用同步辐射X射线近边吸收谱与X射线光电子能谱研究了薄膜的电子结构. 结果表明，合成的FeS₂薄膜，在费米能级附近，有较强的Fe 3d态密度存在，同时，在价带谱中2—10eV处有强度较大的S 3p态密度存在；Fe的3d轨道在八面体配位场作用下分别为t_2g和e_g轨道，实验中由Fe的吸收谱计算得到两分裂能级之差为2.1eV;实验测得FeS₂价带结构中导带宽度约为2.4eV，导带上方仍存在第二能隙，其宽度约为2.8eV. 关键词： 磁控溅射 二硫化铁 X射线吸收近边结构 电子结构     

Optical Filters Using Optical Multi-Layer Structures for Optical Communication Systems

Abstract

In this article, light reflection spectrums for different one-dimensional multi-layer structures are obtained. Optical reflectivities for periodic, superperiodic, and quasiperiodic structures have been calculated using the transfer matrix method. PBGs of each structure have been obtained using the optical reflectivity pattern. From a comparison of reflectivity and standard dense wavelength division multiplexing grids, it is demonstrated that narrow and dense band filters can be built from generalized Fibonacci quasiperiodic structures. Reflectivity of these structures contains bands that meet the ITU-T dense wavelength division multiplexing standard. Reflectivity of other multi-layer structures has poor or less potential to be used in dense wavelength division multiplexing systems.     

Further benchmarks of a composite,convergent, statistically calibrated coupled-cluster-based approach for thermochemical and spectroscopic studies

A flexible, high-level, composite approach based on coupled cluster theory has been used to predict the atomization energies and equilibrium structures of 13 small, first-row compounds. Each of the major components in this approach can be systematically improved, thereby providing a practical measure of the inherent uncertainty (or degree of convergence) in the final results. Comparison with Active Thermochemical Table data, which relies on a network of experimental and theoretical data, showed excellent agreement for the atomization energies. With the addition of the latest molecular systems to the Computational Results Database, the composite approach was found to yield a mean absolute deviation of 0.19?kcal?mol^?1 and a root-mean-square deviation of 0.31?kcal?mol^?1 across 142 comparisons. If the analysis is limited to experimental data with estimated uncertainties of 0.2?kcal?mol^?1 or less, the error metrics are cut in half. Similar good agreement is found with experimental structures, but the relative scarcity of accurate equilibrium structures limits the significance of the statistical analysis. Unavoidably, many of the comparisons could not be made with r _e structural parameters. Explicitly correlated methods were found to be effective at replicating results obtained from the standard method with large basis sets, thereby reducing the high computational cost for several of the components.     

Quantization and contact structure on manifolds with projective structure

We consider complex manifolds with a class of holomorphic coordinate functions satisfying the condition that each transition function is given by the standard action on of some element in . We show that such a manifold has a natural contact structure. Given any contact manifold, one can associate with it a symplectic manifold. It is shown that the symplectic manifolds arising from complex manifolds with special coordinate functions of the above type admit a canonical quantization.     

Magnetic doping in Zn7−xMxSb2O12 spinels (M=Ni and Co)

In this article we present a concise report on our studies on the magnetic behavior and structural arrangements of the inverse spinel Zn_7−xM_xSb₂O₁₂ system (M=Ni, Co). Studies on the temperature dependence of the magnetization (M) of several samples in this system showed the occurrence of a spin-glass-like state in temperatures around 10 K. The capability of this system to hold magnetic ions in either octahedral and/or tetrahedral positions is responsible for the occurrence of competing ferromagnetic and antiferromagnetic interactions. This condition is likely to cause the appearance of the observed spin-glass-like behavior.     

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。     

β-碳化硅/碳纳米管核壳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β-碳化硅/(15, 0) 碳纳米管和β-碳化硅/(16, 0)碳纳米管核壳结构的电子结构特性. 结果表明, 两种核壳异质结构都呈现出金属性, 它们的金属性主要是由碳纳米管和碳化硅纳米线表面的原子所贡献的. 碳化硅纳米线表面呈现的金属性由其结构本身决定, 而对于金属性的 (15, 0) 和半导体性的 (16, 0) 碳纳米管在填充碳化硅纳米线之后都表现出金属性, 主要是由于碳纳米管和碳化硅纳米线之间的电荷转移导致的, 而并不是由于碳纳米管形变造成的. 关键词： 核壳结构 电子结构 第一性原理     

锥形半导体激光器研究进展

锥形半导体激光器具有高功率、高光束质量等特点,因此受到广泛关注并成为研究热点。从3种结构(传统结构、分布式布拉格反射(DBR)结构、侧向光栅条纹结构)的锥形半导体激光器出发,对国内外近十年具有代表性研究成果进行综述,介绍其理论研究和实验进展,并对锥形半导体激光器的未来发展进行展望。     

交叉型消像散Czerny-Turner结构光谱仪设计

以相对孔径为1：8,工作波段为780～1014nm为初始光学参数,首次推导出交叉型Czerny-Turner（C-T）结构光谱仪的一阶消像散条件,搭建了交叉型消像散C-T结构和交叉型消彗差C-T结构。利用ZEMAX软件对两种初始结构进行了优化和比较。结果表明：交叉型消像散C-T结构具有更优越的光学性能,其均方根半径仅是消彗差C-T结构的12％～52％。消像散C-T结构不仅在沿狭缝方向上能量更为集中,利于设计大聚光能力的分光系统,而且在沿垂直于狭缝方向上点斑更小,具有更高的光谱分辨率。     

Domain structure in ferroelectric PbNb2O6

Single crystals of ferroelectric PbNb₂O₆ were grown employing a modification of the technique of Goodman. The results obtained on the domain structure were analysed and compared with those reported on BaTiO₃ and KNbO₃. The domain structure observed here corresponds to the twinning on (110) plane of the unit cell reported by Francombe and Lewis or the subcell reported by Labbe and others. The (001) planes were observed, as the crystal habit is such as to produce (001) planes, and the cleavage plane is also (001). Also the analysis of the observations can be done easily under these conditions. The domains observed are 90° domains with polar axis in (001) plane. Wedge shaped domains and spikes are present as in BaTiO₃ and KNbO₃. The twinning can occur also on plane producing a domain line at 90° with that due to twinning on (110). This gives patterns of perpendicular lines similar to those in KNbO₃ and BaTiO₃. Crystal structure considerations show that the domain structures with polarization in and out of the observed (001) plane are not possible, and also were not observed. In this sense, it is a two dimensional ferroelectric. The studies showed a peculiar grain structure in the crystals, and it can be explained on the basis of the growth habit of the crystal. The polarizing microscope is particularly useful in analysing the domain structure along with the grain structure.     

Analysis of the spectral structure of CuBr laser lines

The spectral structure of spontaneous emission of copper atom at 510.6 nm and 578.2 nm was calculated considering the hyperfine structure of energy levels and the isotope shift. The spectral structure of the 510.6 nm and 578.2 nm laser lines was measured in a sealed-off CuBr laser tube with periodic refreshment of the neon buffer gas under different work temperature and excited voltage. The spectral structure of the spontaneous emission of copper atom was found to have similar outline with its laser lines. The spectrum of the 510.6 nm laser line maintains similar outline with three peaks at various discharging parameters while the spectrum of the 578.2 nm laser line is strongly dependent on the reservoir temperature and the discharge voltage.