The effect of crystal lattice distortions on the electronic band structure and optical properties of the N,V- and N,Na-doped anatase

The crystal structure, energy band structure and optical absorption of the N,V-doped and N,Na-doped anatase are studied by means of the first-principle pseudo-potential plane wave and linear muffin-tin orbitals methods. We show that the nitrogen and vanadium atoms have a tendency to form covalently bonded pairs. The crystal lattice distortions associated with doping essentially affect the optical absorption. With doping the impurity bands emerge in the band gap of the host anatase, however, a noticeable increase of optical absorption takes place at the energy only above 3 eV. Possible impact of this effect on the photocatalytic activity of the doped anatase is outlined.     

First principles lattice dynamical calculation of semiboride Be2B and its ternary alloys XBeB (X=Na, Mg, Al)

We present results of first principles total energy calculations of the structure, electronic and lattice dynamics for beryllium semiboride and its three ternary alloys using generalized gradient and local density approximations under the framework of density functional theory. The generalized gradient approximation is used for all compounds except MgBeB using the Perdew-Burke-Ernzehorf exchange correlation functional while local density approximations use the Perdew-Zunger ultrasoft exchange correlation functional. The calculated ground state structural parameters are in good agreement with those of experimental and previous theoretical studies. The electronic band structure calculations show that Be₂B may transform to a semiconductor after Al substitution. A linear response approach to density functional theory is used to calculate phonon dispersion curves and vibrational density of states. The phonon dispersion curves of Be₂B and AlBeB are positive indicating a dynamical stablility of the structure for these compounds. The phonon dispersion curves of NaBeB and MgBeB show the imaginary phonons throughout the Brillouin zone, which confirms dynamical instability as indicated in band structures for these alloys. We also present the partial phonon density of states for different species of Be₂B and AlBeB to bring out the details of the participation of different atoms in the total phonon density of state, particularly the role played by Al atom. The first time calculated phonon properties are clearly able to bring out the significant effect of isoelectronic substitution in Be₂B.     

基于窄带多区域水平集方法的遥感图像分割

由于遥感图像存在边缘混叠等问题,经典的C-V模型会产生大量的冗余轮廓,而且无法分割多个同质区域的目标.为此,提出了基于C-V模型的窄带多区域水平集图像分割方法,采用N-1个水平集函数将图像分割成N(N＞1)个区域,每个水平集函数表达一个区域.该方法一方面通过建立独立多区域水平集模型可以消除多余的轮廓,避免分割区域的重叠...     

高温超导体角分辨光电子能谱研究及新进展

本文较详细地评述了高温超导体角分辨光电子能谱研究的所有主要方面的成就及最新进展。所涉及的主题有:角分辨光电子能谱基础知识,费米面的角分辨光电子能谱研究,超导能隙及对称性研究,赝能隙问题的角分辨光电子能谱研究,高温超导体的角分辨光电子能谱谱线形分析,近节点区域准粒子的色散行为,双层能带劈裂。所涉及的材料不仅有最广泛研究的Bi2212,还包括Bi2201,Bi2223,La＿214,Y 123乃至电子型掺杂的超导体。所引用的文献特别注意了从新一代高能量、动量分辨的能量分析器得到的系统、深入的工作。     

用变温霍尔效应估测锑化铟的禁带宽度

通过变温霍尔效应实验获得锑化铟的霍尔系数随温度变化的数据,根据半导体的霍尔系数随温度的变化规律,计算出禁带宽度,并且着重讨论禁带宽度的两种求法,比较了两种方法的计算精度.     

4H-SiC中基面位错发光特性研究

本文利用阴极荧光(CL)和选择性刻蚀的方法对4H-SiC同质外延材料中基面位错的发光特性进行了研究. 结果表明螺型基面位错(B_TSD)和混合型基面位错(B_MD)分别具有绿光和蓝绿光特性,其发光峰分别在530 nm附近和480 nm附近. 从测试结果中还发现B_MD 的发光位较B_TSD有所蓝移,分析认为B_TSD位错芯附近原子沿伯格斯 关键词： 4H-SiC 基面位错 发光特性 禁带宽度     

单轴〈111〉应力硅价带结构计算

基于k·p微扰法计算了单轴〈111〉应力作用下硅的价带结构, 并与未受应力时体硅的价带结构进行了比较. 给出了单轴〈111〉应力作用下硅价带顶处能级的移动、分裂以及空穴有效质量的变化情况. 计算所得未受应力作用时硅价带顶处重空穴带、轻空穴带有效质量与相关文献报道体硅有效质量结果一致. 拓展了单轴应力硅器件导电沟道应力与晶向的选择范围,给出的硅价带顶处重空穴带、轻空穴带能级间的分裂值和有效质量随应力的变化关系可为单轴〈111〉应力硅其他物理参数的计算提供参考. 关键词： 单轴应力硅 k·p法')" href="#">k·p法 价带结构     

散射体排列方式对二维磁振子晶体带隙结构的影响

本文采用平面波展开法数值计算了由铁圆柱分别按正方排列、三角排列以及六角排列在氧化铕基底材料中构成的二维磁振子晶体带结构,讨论了散射体的不同排列方式对磁振子晶体带隙结构的影响.计算结果表明,三角排列散射体的磁振子晶体能够获得最大的自旋波带隙结构. 关键词： 磁振子晶体 带隙 排列方式     

第一性原理研究Fe掺杂SnO2材料的光电性质

采用基于第一性原理的线性缀加平面波(FP-LAPW)方法,研究Fe掺杂SnO₂材料电子结构和光学性质,包括电子态密度、能带结构、介电函数和其他一些光学图谱. 研究结果表明,掺Fe后材料均属于直接跃迁半导体,且呈现半金属性;随掺杂浓度增加,费米能级进入价带,带隙逐渐减小,Fe原子之间耦合作用增强;通过掺杂能够在一定程度上改变成键性质,使其具有金属键性质. 光学谱线(吸收谱、消光系数等)与介电函数虚部谱线相对应,均发生蓝移,各峰值与电子跃迁吸收有关,从理论上指出光学性质和电子结构的内在联系. 关键词： 能带结构 态密度 光学性质 介电函数