First-principles calculations on doped CrB4

IF 1.1 4区 物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY
Chenda Xiao, Min Xu, S. Feng, Feiran Deng, Yi Huang, Feng Miao, LingWei Xiang
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引用次数: 0

Abstract

The structural stability, electronic properties,the elastic properties and hardness of three C-doped CrB4 compounds were calculated by first principle calculations method. The electronic properties were carried out to discuss the effect of doped C on the conductivity, chemical bonding components and orbital hybridization of CrB4. What is more, we employed a semiempirical method to evaluate the hardness of these three crystals. Mechanical properties and large hardness of them indicate that they are hard materials. In addition, the influence of pressure on the elastic constants of the three structures is different. The c-axis direction of CrCB3 and CrC2B2 is relatively more difficult to compress.
掺杂CrB4的第一性原理计算
采用第一性原理计算方法计算了三种掺杂c的CrB4化合物的结构稳定性、电子性能、弹性性能和硬度。研究了掺杂C对CrB4的电导率、化学键组分和轨道杂化的影响。此外,我们还采用了半经验的方法来评估这三种晶体的硬度。它们的力学性能和较大的硬度表明它们是硬材料。此外,压力对三种结构弹性常数的影响是不同的。CrCB3和CrC2B2的c轴方向相对较难压缩。
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
Canadian Journal of Physics
Canadian Journal of Physics 物理-物理:综合
CiteScore
2.30
自引率
8.30%
发文量
65
审稿时长
1.7 months
期刊介绍: The Canadian Journal of Physics publishes research articles, rapid communications, and review articles that report significant advances in research in physics, including atomic and molecular physics; condensed matter; elementary particles and fields; nuclear physics; gases, fluid dynamics, and plasmas; electromagnetism and optics; mathematical physics; interdisciplinary, classical, and applied physics; relativity and cosmology; physics education research; statistical mechanics and thermodynamics; quantum physics and quantum computing; gravitation and string theory; biophysics; aeronomy and space physics; and astrophysics.
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