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hcp晶格s能带的紧束缚近似计算

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  • 1. 复旦大学 物理学系,上海200437;2. 复旦大学 微纳电子器件与量子计算机研究院,上海200433
蒋浩林(2004—),男,四川广安人,复旦大学物理学系22级本科生.
袁喆,E-mail: yuanz@fudan.edu.cn

收稿日期: 2024-08-07

  修回日期: 2024-08-27

  网络出版日期: 2025-07-01

The tight-binding approximation calculation of the s-band in hcp lattice

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  • 1. Department of Physics, Fudan University, Shanghai 200437, China;
    2. Institute for Nanoelectronic Devices and Quantum Computing, Fudan University, Shanghai 200433, China

Received date: 2024-08-07

  Revised date: 2024-08-27

  Online published: 2025-07-01

摘要

紧束缚近似是计算固体中电子能带的重要方法.近期一篇文章错误地运用紧束缚近似计算了六角密堆积晶格能带,得到了复数的能量本征值.本文指出了其计算中的教条性错误,给出了正确的计算方法和结果,并且对能带的对称性,极值点,高对称路径上的布洛赫函数特性以及受次近邻交叠积分的影响进行了详细讨论.

本文引用格式

蒋浩林, 袁喆 . hcp晶格s能带的紧束缚近似计算[J]. 大学物理, 2025 , 44(4) : 86 . DOI: 10.16854 /j.cnki.1000-0712.240360

Abstract

The tightbinding approximation is an important method for calculating electron energy bands in solids. Recently, an article incorrectly applied the tightbinding approximation to calculate the energy bands of hexagonal closepacked (hcp) lattice, resulting in complex energy eigenvalues. This paper identifies the doctrinal errors in their calculations, presents the correct calculation methods and results, and provides a detailed discussion on the symmetry of the energy bands, the extremal points, the characteristics of Bloch functions along highsymmetry paths, and the effects of nextnearest neighbor overlap integrals.

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