镉取代硅包合物的电子结构

IF 0.9 4区材料科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY

Inorganic Materials Pub Date : 2025-03-18 DOI:10.1134/S0020168524701413

N. A. Borshch, N. S. Pereslavtseva, V. R. Radina, S. I. Kurganskii

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引用次数: 0

摘要

本文介绍了一些镉取代硅基包合物的电子结构的理论研究结果。用线性化增广平面波计算来考察其能带结构和笼形物中电子态的总密度和偏密度。分析了镉取代基原子的数目及其在晶胞中的结晶位置对包合物电子能谱的影响。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Electronic Structure of Cd-Substituted Silicon Clathrates

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Electronic Structure of Cd-Substituted Silicon Clathrates

This paper presents results of a theoretical study of the electronic structure of a number of Cd-substituted silicon-based clathrates. Linearized augmented plane wave calculations are used to examine their band structure and the total and partial densities of electronic states in the clathrates. We analyze how the number of cadmium substituent atoms and their crystallographic position in the unit cell influence the electron energy spectrum of the clathrates.

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来源期刊

Inorganic Materials 工程技术-材料科学：综合

CiteScore

1.40

自引率

25.00%

发文量

审稿时长

3-6 weeks

期刊介绍： Inorganic Materials is a journal that publishes reviews and original articles devoted to chemistry, physics, and applications of various inorganic materials including high-purity substances and materials. The journal discusses phase equilibria, including P–T–X diagrams, and the fundamentals of inorganic materials science, which determines preparatory conditions for compounds of various compositions with specified deviations from stoichiometry. Inorganic Materials is a multidisciplinary journal covering all classes of inorganic materials. The journal welcomes manuscripts from all countries in the English or Russian language.