First-principle calculations on doped CrB4

被引：0

作者：

Xiao, ChenDa ^{[1
]}

Xu, Min ^{[1
]}

Feng, ShiQuan ^{[2
]}

Deng, FeiRan ^{[1
]}

Huang, Yi ^{[1
]}

Miao, Feng ^{[1
]}

Xiang, LingWei ^{[3
]}

机构：

[1] Southwest Minzu Univ, Key Lab State Ethn Affairs Commiss Elect & Informa, Chengdu 610041, Peoples R China

[2] Zhengzhou Univ Light Ind, High Pressure Res Ctr Sci & Technol, Zhengzhou 450002, Peoples R China

[3] Sichuan Open Univ, Sichuan Huaxin Modern Vocat Coll, Chengdu, Peoples R China

来源：

CANADIAN JOURNAL OF PHYSICS | 2023年 / 101卷 / 08期

关键词：

doped CrB4; first-principles; electronic properties; hardness; pressure; MECHANICAL-PROPERTIES; ELASTIC PROPERTIES; FORCE-CONSTANTS; HARDNESS; DIAMOND; BORIDES;

D O I：

10.1139/cjp-2022-0194

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The structural stability, electronic properties, the elastic properties, and the 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 semiempir-ical 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.

引用

页码：397 / 403

页数：7

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