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

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

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.

Keywords: first-principles elastic property electronic property QTAIM

Received: 14 April 2017
Revised: 23 May 2017
Accepted manuscript online:

PACS:	62.20.Dc
	63.20.dk	(First-principles theory)
	63.20 Dj

Fund: 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).

Corresponding Authors: Xiao-Hong Li
E-mail: lorna639@126.com

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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 2017 Chin. Phys. B 26 096201

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

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