二元稀土三碲化物 NdTe3 的结构、弹性、热力学和光电特性的第一性原理详细研究(Adv.)

IF 2.9 4区 工程技术 Q1 MULTIDISCIPLINARY SCIENCES Advanced Theory and Simulations Pub Date : 2024-11-11 DOI:10.1002/adts.202470026
Tanbin Chowdhury, Borak Ur Rahman Rano, Ishtiaque M. Syed, Saleh Hasan Naqib
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引用次数: 0

摘要

在编号为 2400528 的文章中,Borak Ur Rahman Rano、Saleh Hasan Naqib 及其合作者利用密度泛函理论探索了新型电荷密度波(CDW)化合物的各种体态特性。封面图片显示了 NdTe3 的菱形费米面,表明了 CDW 相。图中还显示了晶体结构。图中给出了光学函数和晶体稳定性的计算公式。底部连续显示了不同角度的费米面。
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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A Detailed First-Principles Study of the Structural, Elastic, Thermomechanical, and Optoelectronic Properties of Binary Rare-Earth Tritelluride NdTe3 (Adv. Theory Simul. 11/2024)

In article number 2400528, Borak Ur Rahman Rano, Saleh Hasan Naqib, and co-workers explore various bulk properties of a novel Charge Density Wave (CDW) compound using density functional theory. The cover image shows the diamond-shaped Fermi surfaces of NdTe3, indicating the CDW phase. The crystal structure is also illustrated. Formulae for an optical function and crystal stability are presented. At the bottom, the Fermi surfaces from a different angle are shown consecutively.

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来源期刊
Advanced Theory and Simulations
Advanced Theory and Simulations Multidisciplinary-Multidisciplinary
CiteScore
5.50
自引率
3.00%
发文量
221
期刊介绍: Advanced Theory and Simulations is an interdisciplinary, international, English-language journal that publishes high-quality scientific results focusing on the development and application of theoretical methods, modeling and simulation approaches in all natural science and medicine areas, including: materials, chemistry, condensed matter physics engineering, energy life science, biology, medicine atmospheric/environmental science, climate science planetary science, astronomy, cosmology method development, numerical methods, statistics
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