Computer simulation of the density of states and band structure of NaF nanotubes

IF 0.6 4区物理与天体物理 Q4 PHYSICS, APPLIED

Low Temperature Physics Pub Date : 2024-07-19 DOI:10.1063/10.0026283

Assel Istlyaup, Lyudmila Myasnikova, Daulet Sergeyev, Marina Konuhova, Anatoli I. Popov

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引用次数: 0

Abstract

Modern solid-state physics increasingly focuses on the study of nanomaterials and the development of nanotechnologies. Various theoretical methods and research technologies are actively used to elucidate the significance of experimental results related to the study of solid-state defects. Progress in this field is likely associated with advancements in computer technologies and the development of modern quantum-chemical packages. The obtained spectra reveal a certain number of energy levels in the energy range from –30 to 20 eV. We determine the band structure, density of states, and total energy of NaF nanotubes with parameters (m, n), where m = 4, 5, 6, 8, and n = 1, 2, 3. The characteristics modeling is conducted using the Atomistix ToolKit software package and Virtual NanoLab program. This work presents the results of computer modeling of the density of states and total energy of NaF nanotubes within the framework of density functional theory. The obtained results allow classifying the tubular structures of NaF as quantum dots and contribute to further research into alkali metal halide crystals in nanostructures.

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NaF 纳米管的状态密度和能带结构的计算机模拟

现代固态物理学越来越关注纳米材料的研究和纳米技术的发展。各种理论方法和研究技术被积极用于阐明与固态缺陷研究相关的实验结果的意义。这一领域的进展很可能与计算机技术的进步和现代量子化学软件包的开发有关。所获得的光谱揭示了-30 至 20 eV 能量范围内一定数量的能级。我们确定了 NaF 纳米管的能带结构、状态密度和总能量，参数为 (m，n)，其中 m = 4、5、6、8，n = 1、2、3。特征建模使用 Atomistix ToolKit 软件包和 Virtual NanoLab 程序进行。这项工作展示了在密度泛函理论框架内对 NaF 纳米管的状态密度和总能量进行计算机建模的结果。根据所获得的结果，可以将 NaF 的管状结构归类为量子点，并有助于进一步研究纳米结构中的碱金属卤化物晶体。

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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来源期刊

Low Temperature Physics 物理-物理：应用

CiteScore

1.20

自引率

25.00%

发文量

138

审稿时长

3 months

期刊介绍： Guided by an international editorial board, Low Temperature Physics (LTP) communicates the results of important experimental and theoretical studies conducted at low temperatures. LTP offers key work in such areas as superconductivity, magnetism, lattice dynamics, quantum liquids and crystals, cryocrystals, low-dimensional and disordered systems, electronic properties of normal metals and alloys, and critical phenomena. The journal publishes original articles on new experimental and theoretical results as well as review articles, brief communications, memoirs, and biographies. Low Temperature Physics, a translation of the copyrighted Journal FIZIKA NIZKIKH TEMPERATUR, is a monthly journal containing English reports of current research in the field of the low temperature physics. The translation began with the 1975 issues. One volume is published annually beginning with the January issues.