布里渊区与倒格子原胞

用简单数学方法就体心立方晶格和面心立方晶格证明了三维情况下布里渊区体积等于倒格子原胞体积．同时提出证明高阶布里渊区与简约布里渊区体积相等的一种简捷方法．     

一般情况下一维双原子链的求解及其色散关系

本文在简谐近似下采用原胞法求解一般情况下的一维双原子链的格波解和色散关系,讨论原子链结构参数对其色散关系的影响以及原胞内原子的振动特点。研究结果表明,晶格常数一定的情况下一维双原子链的色散关系与近邻原子相对间距无关;在布里渊区中心,长声学支格波近似为连续的弹性介质波,而长光学支格波近似为原胞内原子相对振动而原胞质心不动的驻波;在近邻原子间距和恢复力系数均相等的情况下,在布里渊区边界处短声学支格波和短光学支格波分别近似为波节在小原子和大原子的驻波。本文相关内容可为固体物理教学提供优质教学素材。     

以石墨烯为例分析二维六角晶格结构及振动模式

石墨烯因其独特的六角晶格结构,使其具有优异的力、热、光、电等特性,成为目前应用研究最广泛的新型材料之一.本文从固体物理学的教学角度出发,以单层石墨烯的晶格结构为例,采用图像的形式描述了二维六角晶格的正格子原胞和基矢、倒格子原胞和基矢、q空间和第一布里渊区,并推导了二维六角晶格的振动模式.     

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。     

磷化物三元混晶中电子-声子相互作用的维度和体积效应

考虑电子-声子耦合强度因维度而异,导出了描述三维、二维和一维混晶中电子-声子相互作用的哈密顿量。考虑构成三元混晶的两种二元晶体的晶格失配会使混晶体积随元素组分比改变,在推导三维、二维和一维三元混晶中极化子自陷能量和重整化有效质量时计入了离子相对位移与二元晶体原胞体积的关系。结果表明:磷化物三元混晶中极化子自陷能量和重整化有效质量随元素组分的变化关系呈明显的非线性特征,对晶格适配明显、电子-声子耦合较强的材料,体积效应不可忽略。维度越低,非线性特征和体积效应越明显。     

超高分子量聚乙烯退火处理自由体积研究

本文用正电子湮没技术对超高分子量聚乙烯退火处理后的结构进行了研究。用ＰＡＴＦＩＴ－８８软件件分析了正电子湮没谱，给出了在１００℃条件下，样品的结晶度。自由体积和自由体积分数随退火的变化。实验证明，结晶度．自由体积和自由体积分数在退火初期变化最快，随着退火时间增加变化趋于平缓。这一结果与Ｗｕｎｄｅｒｌｉｃｈ提出的理论相一致。     

体积全息图中的光子禁带

利用光子晶体的概念和方法分析光学全息,用光子晶体的带结构解释了体积全息图的性质.与超晶格不同,全息光子晶体的介电常量是渐变而不是突变的.着重讨论了一维非倾斜反射全息图在再现光不同角度入射情况下禁带结构的性质,通过基元反射全息实验的验证,证明体全息的禁带分析与实验结果符合得很好. 关键词： 体积全息图 光子晶体 禁带     

基于扩散势能和自由体积的自扩散系数模型

在考虑自由体积和局部临界扩散势能的基础上,提出一种新的计算自扩散系数模型,并给出新模型中各个因子物理含义．同时还提出一种计算局部临界扩散势能的新方法,并应用于新模型．另外将衍生van der Waals状态方程应用于求解自由体积,式中所需径向分布函数由Morsali-Goharshadi方程得到．在相同条件下,新模型比原自由体积模型更准确．     

氢化铒高温高压下的弹性及热力学性质

利用第一性原理平面波赝势密度泛函理论, 并结合准谐德拜模型, 计算了立方萤石结构ErH2在不同温度和压强下的体积、热膨胀系数、体弹模量和等体热容等弹性性质及热力学性质。在温度高于1 100 K的条件下,计算出的等体热容趋近于Dulong-Petit极限。得到了绝对零度、零压强下ErH2的该结构的晶格常数为0.523 2 nm,与实验值0.523 0 nm非常接近。由不同的原胞体积得出了该体系的单点能与原胞体积的关系的数据;从计算出的高压下的弹性常数,根据立方晶系的力学稳定性条件,推断出立方萤石结构ErH2的相变压力约为20 GPa。     

对倒格子第一布里渊区的些许思考

针对不同教材中关于面心立方晶格和体心立方晶格的第一布里渊区的描述,本文通过对称性作图的方式直观地给出了这两种结构第一布里渊区的确定方法,并通过与空间可能存在的5种正多面体的特征的对比,提出了这两类晶格第一布里渊区的更为合理和统一的命名方法.     

Tunable reducibility of Brillouin zone and bandgap width in elliptical nanowire arrays

Rotating elliptical nanowire arrays as two-dimensional photonic crystals has been proposed and studied in this Letter. The analysis of the four lowest energy bands and the first bandgap width of some examples illustrates that the rotation and configuration of the primitive cell can have effects on the reducibility of the Brillouin zone.As the central element's orientation changes, the irreducible Brillouin zone could be expanded to the whole first Brillouin zone. Special attention has been paid to the nanowire arrays with adjacent elements perpendicular to each other, and the irreducible Brillouin zone unexpectedly retracted back to the 1/8 of the first Brillouin zone though the symmetry of elements is lower than that of the square lattice. Meanwhile, the first bandgap width of the perpendicular array can be adjusted by the rotation of each primitive element.     

Polarized Raman study of lattice modes and the 10°C phase transition of β-lithium ammonium sulphate

The Raman spectra of an oriented single crystal of β-LiNH₄SO₄ show that the first order phase transition involves a doubling of the primitive unit cell and is characterized by an unstable pair of degenerate phonons at the Brillouin zone boundary. This pair of phonons couples with the A₂ species strain component in the free energy expansion to give a term typical of improper ferroelastics.     

Projection method for 4d non-orthogonal hyperlattices

The Wigner-Seitz cell of a lattice inn-dimensional space displays the complete point group of such a lattice. The vertices of the cell when projected onto pseudo space can serve as the outer shape of acceptance domain or motif. This general procedure leads to acceptance domain or motif identical to those discussed in literature for primitive orthogonal hyperlattices. Example of 4d non-orthogonal hyperlattices corresponding to 12-fold symmetry will be considered. It will be shown that the first Wigner-Seitz cell degenerates into more than one shape in 2d pseudo space and can serve as a natural partition of the motif. Following a parallel procedure, the consequence of projection of first 4d Brillouin zone will also be discussed.     

Simple group-theoretical method to determine the symmetry of soft modes in general second order phase transitions

It is shown how one can obtain, extending Birman's method, the symmetry of the soft modes in general second order phase transitions which occurs at $\text{k}\text{≠0}$ points in Brillouin zone accompanying the primitive cell volume enlargement. This method is much simpler than the usual Landau method which utilizes the free energy expansion and its minimization. Gd₂(MoO₄)₃ is taken as an example. The case in which several arms of star-k contribute to the transition is also discussed using the example of C⁶_4h→C⁶_2h.     

Special points for calculating integrals over the primitive cell of a periodic system

A method is proposed for constructing appropriate sets of special points in the Brillouin zone in which the extended unit cell method is used with a subsequent shift from the center of the reduced Brillouin zone. The proposed method offers several advantages over the commonly used Monkhorst-Pack method. The difference in the construction of sets of special points for the direct and reciprocal lattices is discussed for crystals belonging to a nonsymmorphic space group. The cases of a planar square lattice and an fcc lattice are considered to illustrate general results.     

Computation of impurity Green’s functions in the tight-binding scheme

Summary A general method to calculate electronic Green’s functions in the tight-binding scheme is presented. The integrations are systematically reduced to the irreducible volume of the first Brillouin zone, so that a very short time is necessary for the computer’s work. The importance of symmetry planes, lines and points is stressed.

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Riassunto Si presenta un metodo generale per il calcolo delle funzioni di Green elettroniche nell’approssimazione degli elettroni fortemente legati. Le integrazioni sono sistematicamente ridotte al volume irriducibile della prima zona di Brillouin, in modo da ridurre notevolmente il tempo di calcolo. Si mette in risalto l’importanza di piani, linee e punti di simmetria.

     

Properties of optical and acoustic phonons in diamond crystals

The dependence of the energy on the quasi-momentum of optical and acoustic phonons in diamond-type crystals is analyzed. It is shown that the dispersion relation of optical branches near the Brillouin zone center in such crystals can be derived based on the modified Klein-Gordon equation corresponding to quasiparticles (optical phonons) with negative effective mass. Analytical expressions are derived for dispersion curves of acoustic and optical branches in the entire Brillouin zone, based on the sinusoidal approximation. The obtained analytical dependences of dispersion relations are compared to the experimental results of the study of inelastic neutron scattering spectra in diamond crystals. The law of the coordinate and time transformation for optical phonons with negative effective rest mass when going to the new inertial reference frame, similar to Lorentz transformations in relativistic mechanics, is determined.     

On the production of excited hydroxyl radicals in the H+O3-atomic flame

The existence of surface states in band gaps of a nearly free electron band structure is investigated. While in gaps at the Brillouin zone boundary one finds such a state only for positive potential matrix element, there a surface state always exists for band gaps inside the Brillouin zone.