Insight into the structural, electronic, optical, and elastic properties of niobium carbide

IF 1.3 4区材料科学 Q3 CRYSTALLOGRAPHY

Phase Transitions Pub Date : 2023-04-08 DOI:10.1080/01411594.2023.2191847

M. Abu-Jafar, Raed T. Jaradat, Mahmoud Farout, Areej Shawahneh, Ahmad A. Mousa, Khalid Ilaiwi, R. Khenata, Said M. Azar

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引用次数: 0

Abstract

ABSTRACT The structural parameters, electronic, optical, and elastic properties of Niobium Carbide (NbC) compound within four different structures: rock-salt (RS), wurtzite (WZ), cesium chloride (CsCl), and Nickel Arsenide (NiAs) are examined using the Full-Potential Linearized-Augmented Plane Wave (FP-LAPW). The exchange–correlation potential (VXC) has been treated by Perdew, Burke, and Ernzerhof's generalized gradient approximation (PBE-GGA) when structural properties, transition pressure, and elastic properties are estimated. For electronic properties, in addition to (PBE-GGA), the modified Becke–Johnson (mBJ-GGA) was used for increased accuracy. Present results show that the RS of NbC is the most stable among the four examined structures with the lowest equilibrium energy. The calculated lattice constants are in good agreement with the former calculations. The elasticity and the formation energy calculations show that NbC is stable within the four studied structures. The electronic band structure calculations of NbC show that it has a metallic nature in the four considered structures.

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深入了解碳化铌的结构、电子、光学和弹性特性

摘要利用全电位线性化增广平面波(FP-LAPW)研究了四种不同结构(岩盐(RS)、纤锌矿(WZ)、氯化铯(CsCl)和砷化镍(NiAs))下碳化铌(NbC)化合物的结构参数、电子、光学和弹性性质。在估计结构性质、过渡压力和弹性性质时，Perdew、Burke和Ernzerhof的广义梯度近似(PBE-GGA)处理了交换相关势(VXC)。对于电子性质，除了使用(PBE-GGA)外，还使用改良的Becke-Johnson (mBJ-GGA)来提高精度。目前的研究结果表明，在四种结构中，NbC的RS最稳定，平衡能最低。计算得到的晶格常数与之前的计算结果吻合较好。弹性和地层能量计算表明，在四种结构中，NbC是稳定的。NbC的电子能带结构计算表明，它在这四种结构中都具有金属性质。

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

Phase Transitions 物理-晶体学

CiteScore

3.00

自引率

6.20%

发文量

审稿时长

1.4 months

期刊介绍： Phase Transitions is the only journal devoted exclusively to this important subject. It provides a focus for papers on most aspects of phase transitions in condensed matter. Although emphasis is placed primarily on experimental work, theoretical papers are welcome if they have some bearing on experimental results. The areas of interest include: -structural phase transitions (ferroelectric, ferroelastic, multiferroic, order-disorder, Jahn-Teller, etc.) under a range of external parameters (temperature, pressure, strain, electric/magnetic fields, etc.) -geophysical phase transitions -metal-insulator phase transitions -superconducting and superfluid transitions -magnetic phase transitions -critical phenomena and physical properties at phase transitions -liquid crystals -technological applications of phase transitions -quantum phase transitions Phase Transitions publishes both research papers and invited articles devoted to special topics. Major review papers are particularly welcome. A further emphasis of the journal is the publication of a selected number of small workshops, which are at the forefront of their field.