二维光子晶体点群对称对不可约布里渊区的影响

采用平面波展开法,研究了二维光子晶体点群对称对不可约布里渊区的影响。在单柱体二维光子晶体单胞中增加一个柱体,设计成不同点群对称操作数的对称结构,计算了最低5条能带的本征频率值在第一布里渊区的分布图。结果表明:在计算二维光子晶体的能带结构时,如果光子晶体的点群对称操作数为n,所取的不可约布里渊区应为整个第一布里渊区的1/n。     

基于能带结构的布里渊区非均匀四面体网格生成技术

基于非局域赝势能带计算及四面体网格单元中能量满足线性关系,提出一种布里渊区非均匀四面体网格产生方法,在满足精度条件下能自动得出数目最少的四面体网格,使布里渊区积分计算的精度和效率大为提高．通过对硅、锗两种金刚石结构半导体简约布里渊区所产生网格的比较,表明该方法可以根据能带结构的特点自动生成优化的非均匀网格．对现有的态密度四面体计算公式进行了补充完善,并根据生成的网格和完善后的公式计算了硅和锗导带第一、二能带的态密度．     

简立方结构磁空间群耦合系数计算

利用本征函数法（EFM方法）计算了Oh^1结构磁空间群第一布里渊区部分点的C－G系数。     

C-15型超导体HfV_2简正振动的对称性质

分析了HfV_2在布里渊区(001)方向简正振动的对称性质。把Maradudin和Lax理论统一起来处理晶体对称性问题。给出Г、Δ、X点对称矢和声子色散关系ω(Δ)。得出结论:O_h~7→C_(2v)~(20)的结构相变应由不可约表示Г_2~′负责。     

二维斜方晶格光子晶体的第一布里渊区分析

二维斜方晶格光子晶体在光学聚焦器件及光子晶体波导中有重要的应用价值。对二维斜方晶格的第一布里渊区进行研究发现,保持斜方晶格基矢模长比R不变,改变倾斜角θ,第一布里渊区形状将在矩形和平行六边形间交替变化,所需的倒格矢也相应地变化,利用倒格矢正交临界条件可以对第一布里渊区的形状和所需的倒格矢进行划分。最后,利用平面波展开法对一种斜方晶格光子晶体进行带隙计算,验证了这种划分的正确性。     

二维复式声子晶体中基元配置对声学能带结构的影响

研究了二维复式声子晶体中基元配置对其声学能带结构的影响,发现当声子晶体的基元配置改变时,声子晶体的不可约布里渊区也会改变,而且部分能带的极值不再在高对称线上.特别地,在某些基元配置下,不可约布里渊区扩大为整个第一布里渊区.因此,对于对称性较高的复式晶格声子晶体,可用通常的方法得到能带结构,而对于对称性较低的复式晶格结构声子晶体,只有采用对整个第一布里渊区进行研究的方法,才能获得可信的能带结构及带隙.     

测量对量子点装置中Fano效应的影响

考虑一个将点接触接入到单量子点体系中的装置,利用此装置可以监测到点接触的测量对量子点体系的影响。我们利用非平衡格林函数方法对体系进行了数值计算,发现无论量子点与两边导线的耦合系数是否对称,点接触与量子点之间的库仑相互作用都可以改变体系的透射曲线,甚至还可以控制Fano线性的产生和消失。     

具有格点各向异性的一维铁磁链中的量子孤子和内禀局域模(英文)

基于Hartree-Fock方法和多标度方法,我们考察了具有格点各向异性的一维铁磁链中的量子孤子和内禀局域模,量子磁振子的波函数由量子包络孤子来描述.在布里渊区边界,量子包络孤子变成了量子内禀局域模,它的量子本征频率在简谐波带的顶部上方,量子磁振子主要集中在中心位置j=j0的附近.     

多流管网格上九点格式的节点插值方法（英文）

多流管方法是二维多介质辐射流体力学数值模拟中一类常用的求解方法,它采用Lagrange-Euler混合型四边形网格,称为多流管网格。通常其网格品质高于一般的四边形网格。在这类网格上,可以利用网格特性对九点扩散格式中的节点插值方法进行改进。本文利用调和平均点和梯度离散构造的方法提出几种节点插值方法。并给出数值实验,说明现有应用程序中的节点插值方法损失精度,而新的节点插值方法能够使得九点格式在多流管网格上具有二阶精度。     

多流管网格上九点格式的节点插值方法

多流管方法是二维多介质辐射流体力学数值模拟中一类常用的求解方法,它采用Lagrange-Euler混合型四边形网格,称为多流管网格。通常其网格品质高于一般的四边形网格。在这类网格上,可以利用网格特性对九点扩散格式中的节点插值方法进行改进。本文利用调和平均点和梯度离散构造的方法提出几种节点插值方法。并给出数值实验,说明现有应用程序中的节点插值方法损失精度,而新的节点插值方法能够使得九点格式在多流管网格上具有二阶精度。     

On the specificity of the electron spectrum of two-dimensional lattices

The possible types and features of the electron spectrum at the symmetry points of the Brillouin zone of a two-dimensional lattice have been presented.     

Spectral density of surface states for TiO and VO: (001) surface

We present a calculation of the spectral density of states for crystals of TiO and VO with (001) cleaved surfaces. The transfer matrix formalism is employed, with a hamiltonian including the O 2p and the metal 3d orbitals. Slater-Koster parameters obtained by Mattheiss (1972) from a bulk calculation are used. The results are obtained at three special points in the 2D Brillouin zone for three different (001) planes: surface plane, plane immediately below it and bulk plane. In the neighborhood of the point M there is an intrinsic surface state and a surface resonance due to the hybridization between ligand and metal orbitals. The surface state has mixed e_g and p_z symmetry along the Σ symmetry line and lies above the Fermi level. No surface relaxation or reconstruction is considered.     

Lattice-vibrational symmetry of ZnP2 and ZnAs2 in the monoclinic system

The vibrational representation is decomposed into irreducible representations in the symmetry points of the Brillouin zone. The selection rules are found for a one-phonon IR absorption and Raman scattering of light. In the IR absorption, 17 frequencies are active with polarization along the second-order axis and 16 frequencies are active with a perpendicular polarization. There are 36 frequencies active in the Raman scattering. The basis vectors of the normal vibrations are found for symmetry points of the Brillouin zone and the nature of the long-wave vibrations is investigated. The decomposition of the direct product of irreducible representations is found (selection rules).Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 5, pp. 75–78, May, 1976.The authors thank G. F. Karavaev and N. V. Kudryavtsev for consultations.     

Electronic band structure of graphite studied by highly angle-resolved ultraviolet photoelectron spectroscopy

The electronic valence band structure of graphite has been experimentally determined with considerable accuracy for the first time by the highly angle-resolved ultraviolet photoelectron spectroscopy. The photoemission measurements were performed on a synthesized single-crystalline graphite (kish graphite) with the He II resonance line as an exciting source. Some high symmetry points in the Brillouin zone have been successfully identified in the experimentally determined band structure. The present experimental result has been compared with early photoemission experiments and some band calculations presented so far.     

D_（6h）~1结构空间群C－G系数的计算

在晶体拉曼散射张量的计算中，晶体空间群的Ｃ－Ｇ系数具有重要作用，本文利用本征函数法~［１］，计算了一大类光学材料的结构空间群的Ｃ－Ｇ系数，同时给出波矢选择定则和Ｃ－Ｇ序列。     

布里渊区内能带E(k)=E(-k)的对称性

说明了布里渊区内能带Ｅ（ｋ）＝Ｅ（－ｋ）的对称性是时间反演对称性的结果，而与晶体的空间对称性无关．并且证明了当晶体具有中心反演对称性时，布里渊区内能带是二重简并的．     

Crystal symmetries of plane-wave-like functions I. The symmorphic space groups

A set of tables of coefficients for forming linear combinations of plane waves, both without and with spin, symmetrized with respect to all the necessary sub-groups of all 73 symmorphic space groups, is presented here. A symmetry analysis of all the Brillouin zone symmetry points of these 73 space groups is also included and serves as an index to the coefficient tables. A discussion of the method of calculation is included as well as a review of the theory which underlies the desirability of symmetrized functions, and the theory of the projection operator, by which these coefficients were calculated. Section 4, a guide to the use of the tables, may be read independently of the rest.     

D_(6h)~4结构空间群C-G系数的计算

在晶体拉曼散射张量的计算中 ,晶体空间群的C G系数具有重要作用 ,本文利用本征函数法[1] ,计算了六角密排结构D46h空间群的C G系数 ,同时给出波矢选择规则和C G序列。     

Direct optical absorption selection rules for the hexagonal close-packed lattice

The direct electric dipole optical selection rules between Bloch electronic states at the symmetry points of the Brillouin zone of the hexagonal close-packed lattice are calculated. Bloch wave functions transforming according to the irreducible representations of both the single and double groups are considered.