排序方式: 共有23条查询结果,搜索用时 15 毫秒
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布里渊区内能带E(k)=E(-k)的对称性 总被引:1,自引:0,他引:1
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. 相似文献
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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. 相似文献
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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. 相似文献
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Ab initio investigation of the structural and unusual electronic properties of α-CuSe (klockmannite) 下载免费PDF全文
In this article, a computational analysis has been performed on the structural properties and predominantly on the electronic properties of the α-CuSe (klockmannite) using density functional theory. The studies in this work show that the best structural results, in comparison to the experimental values, belong to the PBEsol-GGA and WC-GGA functionals. However, the best results for the bulk modulus and density of states (DOSs) are related to the local density approximation (LDA) functional. Through utilized approaches, the LDA is chosen to investigate the electronic structure. The results of the electronic properties and geometric optimization of α-CuSe respectively show that this compound is conductive and non-magnetic. The curvatures of the energy bands crossing the Fermi level explicitly reveal that major charge carriers in CuSe are holes, whose density is estimated to be 0.86×1022 hole/cm3. In particular, the Fermi surfaces in the first Brillouin zone demonstrate interplane conductivity between (001) planes. Moreover, the charge carriers among them are electrons and holes simultaneously. The conductivity in CuSe is mainly due to the hybridization between the d orbitals of Cu atoms and the p orbitals of Se atoms. The former orbitals have the dual nature of localization and itinerancy. 相似文献
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通过证明Wigner-Seitz原胞的体积等于原胞体积,说明第一布里渊区体积等于倒格子原胞体积;对于第n布里渊区和第n-1布里渊区建立保长同胚映射证明两者体积相等. 相似文献
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一维光子晶体非线性色散特性的分析 总被引:10,自引:8,他引:2
从无限周期一维光子晶体的色散关系和有限周期光子晶体的透射系数两个方面,对有限和无限周期光子晶体有效折射率的实部和虚部特性曲线分别进行了计算和分析.结果表明一维光子晶体的色散曲线与弹性电偶极子的经典色散曲线类似,在光子晶体的导带为正常色散,而在禁带呈现反常色散.并且用简约布里渊和扩展布里渊区色散曲线对文献报道中存在的两种矛盾的计算结果进行了理论的探讨.解释了导致对一维光子晶体有效折射率计算存在两种不同结果的原因. 相似文献
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