如何分析态密度

Michael Y. Toriyama , Alex M. Ganose , Maxwell Dylla , Shashwat Anand , Junsoo Park , Madison K. Brod , Jason M. Munro , Kristin A. Persson , Anubhav Jain , G. Jeffrey Snyder
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引用次数: 26

摘要

电子态密度是对材料电子结构的一个简单但信息量很大的总结。本文简要回顾了从态密度中可以察觉到的电子结构的一些显著特征,特别是能带边缘附近的解析E与k色散关系、有效质量、Van Hove奇点和电子的有效维数,所有这些都对材料的物理性质有很大影响。我们强调,电子结构计算中的适当参数对于获得表现出电子结构精细特征的状态的足够质量密度是必要的。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

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How to analyse a density of states

The density of states of electrons is a simple, yet highly-informative, summary of the electronic structure of a material. Here, some remarkable features of the electronic structure that are perceptible from the density of states are concisely reviewed, notably the analytical E vs. k dispersion relation near the band edges, effective mass, Van Hove singularities, and the effective dimensionality of the electrons, all of which have a strong influence on physical properties of materials. We emphasize that appropriate parameters in electronic structure calculations are necessary to obtain even a sufficient-quality density of states exhibiting fine features of the electronic structure.

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