Theoretical study on the structural, mechanical, electronic properties and QTAIM of CrB4 as a hard material

doi:10.1088/1674-1056/26/9/096201

中国物理B ›› 2017, Vol. 26 ›› Issue (9): 96201-096201.doi: 10.1088/1674-1056/26/9/096201

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Theoretical study on the structural, mechanical, electronic properties and QTAIM of CrB₄ as a hard material

Xiao-Hong Li(李小红), Hong-Ling Cui(崔红玲), Rui-Zhou Zhang(张瑞州)

1 College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471003, China;
2 Department of Chemistry, University of Calgary, Calgary, T2N1N4, Canada

收稿日期:2017-04-14 修回日期:2017-05-23 出版日期:2017-09-05 发布日期:2017-09-05
通讯作者: Xiao-Hong Li E-mail:lorna639@126.com
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. U1304111), Program for Science & Technology Innovation Talents in Universities of Henan Province, China (Grant No. 14HASTIT039), and the Innovation Team of Henan University of Science and Technology, China (Grant No. 2015XTD001).

Theoretical study on the structural, mechanical, electronic properties and QTAIM of CrB₄ as a hard material

Xiao-Hong Li(李小红)^1,2, Hong-Ling Cui(崔红玲)¹, Rui-Zhou Zhang(张瑞州)¹

1 College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471003, China;
2 Department of Chemistry, University of Calgary, Calgary, T2N1N4, Canada

Received:2017-04-14 Revised:2017-05-23 Online:2017-09-05 Published:2017-09-05
Contact: Xiao-Hong Li E-mail:lorna639@126.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. U1304111), Program for Science & Technology Innovation Talents in Universities of Henan Province, China (Grant No. 14HASTIT039), and the Innovation Team of Henan University of Science and Technology, China (Grant No. 2015XTD001).

摘要/Abstract

摘要： Using the first-principles calculations based on spin density functional theory (DFT), we investigate the structure, elastic properties, and electronic structure of Pnnm-CrB₄. It is found that Pnnm-CrB₄ is thermodynamically and mechanically stable. The calculated elastic properties such as the bulk modulus, shear modulus, Young's modulus, and Poisson's ratio indicate that CrB₄ is an incompressible material. Vicker's hardness of Pnnm-CrB₄ is estimated to be 26.3 GPa, which is in good agreement with the experimental values. The analysis of the investigated electronic properties shows that Pnnm-CrB₄ has the metallic character and there exist strong B-B and Cr-B bonds in the compound, which are further confirmed by Bader's quantum theory of atoms in molecules (QTAIM). Thermodynamic properties are also investigated.

关键词: first-principles, elastic property, electronic property, QTAIM

Abstract: Using the first-principles calculations based on spin density functional theory (DFT), we investigate the structure, elastic properties, and electronic structure of Pnnm-CrB₄. It is found that Pnnm-CrB₄ is thermodynamically and mechanically stable. The calculated elastic properties such as the bulk modulus, shear modulus, Young's modulus, and Poisson's ratio indicate that CrB₄ is an incompressible material. Vicker's hardness of Pnnm-CrB₄ is estimated to be 26.3 GPa, which is in good agreement with the experimental values. The analysis of the investigated electronic properties shows that Pnnm-CrB₄ has the metallic character and there exist strong B-B and Cr-B bonds in the compound, which are further confirmed by Bader's quantum theory of atoms in molecules (QTAIM). Thermodynamic properties are also investigated.

Key words: first-principles, elastic property, electronic property, QTAIM

中图分类号:

62.20.Dc

63.20.dk (First-principles theory)

李小红, 崔红玲, 张瑞州. Theoretical study on the structural, mechanical, electronic properties and QTAIM of CrB₄ as a hard material[J]. 中国物理B, 2017, 26(9): 96201-096201.

Xiao-Hong Li(李小红), Hong-Ling Cui(崔红玲), Rui-Zhou Zhang(张瑞州). Theoretical study on the structural, mechanical, electronic properties and QTAIM of CrB₄ as a hard material[J]. Chin. Phys. B, 2017, 26(9): 96201-096201.

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Theoretical study on the structural, mechanical, electronic properties and QTAIM of CrB₄ as a hard material

Theoretical study on the structural, mechanical, electronic properties and QTAIM of CrB₄ as a hard material

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