交换电位和相关电位对钙化汞电子特性影响的研究

IF 0.9 4区物理与天体物理 Q4 PHYSICS, CONDENSED MATTER

Physics of the Solid State Pub Date : 2024-07-19 DOI:10.1134/s1063783424600730

B. Benabdelkrim, T. Ghaitaoui, B. Amrani, A. E. Ghaitaoui, I. Arbaoui

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引用次数: 0

摘要

摘要在这项工作中，我们通过第一原理 DFT 计算来预测 HgX（X = S、Se 和 Te）化合物的结构和电子特性。使用局部密度近似（LDA）和广义梯度近似（GGA）的第一性原理方法会导致带隙能被低估。这项工作的目的是利用各种交换和相关电势（LDA、GGA-PBE、EVGGA、MBJGGA、MBJLDA 等）来确定带隙能和电子特性。我们的研究表明，使用改良贝克-约翰逊（mBJ）近似法可以很好地吻合铬化汞的实验带隙能。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Study of the Effect of Exchange and Correlation Potential on the Electronic Properties of Mercury Chalcogenides

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Study of the Effect of Exchange and Correlation Potential on the Electronic Properties of Mercury Chalcogenides

Abstract

In this work, we present first-principles DFT calculations to predict the structural and electronic properties of HgX (X = S, Se, and Te) compounds. First-principles methods using the local density approximation (LDA) and generalized gradient approximation (GGA) lead to an underestimation of the band gap energy. The objective of this work is to use various exchange and correlation potentials (LDA, GGA-PBE, EVGGA, MBJGGA, MBJLDA, etc.) to determine the band gap energy and electronic properties. We show that the use of the modified Becke–Johnson (mBJ) approximation leads to very good agreement with the experimental band gap energies for mercury chalcogenides.

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来源期刊

Physics of the Solid State 物理-物理：凝聚态物理

CiteScore

1.70

自引率

0.00%

发文量

审稿时长

2-4 weeks

期刊介绍： Presents the latest results from Russia’s leading researchers in condensed matter physics at the Russian Academy of Sciences and other prestigious institutions. Covers all areas of solid state physics including solid state optics, solid state acoustics, electronic and vibrational spectra, phase transitions, ferroelectricity, magnetism, and superconductivity. Also presents review papers on the most important problems in solid state physics.