Ground-state structure and physical properties of YB 3 predicted from first-principles calculations

doi:10.1088/1674-1056/abcf94

Abstract Using the calypso algorithm with first-principles calculations, we have predicted two orthorhombic Cmmm and Pmmm structures for YB₃. The new structures are energetically much better than the previously proposed WB₃-type, ReB₃-type, FeB₃-type, and TcP₃-type structures. We find that the Cmmm phase transforms to the Pmmm phase at about 31 GPa. Subsequent calculations show that the Cmmm phase is mechanical and dynamical stable at ambient conditions. The analysis of the chemical bonding properties indicates that there are strong B-B bonds that make considerable contributions to its stability.

Keywords: first-principles high pressures convex hull

Received: 22 October 2020
Revised: 16 November 2020
Accepted manuscript online: 02 December 2020

PACS:	61.50.Ah	(Theory of crystal structure, crystal symmetry; calculations and modeling)
	61.50.Ks	(Crystallographic aspects of phase transformations; pressure effects)
	61.66.Fn	(Inorganic compounds)

Fund: Project supported by the Young Scientists Fund of the National Natural Science Foundation of China (Grant Nos. 11704170 and 61705097) and the Natural Science Foundation of Shandong Province, China (Grant Nos. ZR2016AP02, ZR2016EMP01, and ZR2019MA066).

Corresponding Authors: ^†Corresponding author. E-mail: chubinhua0125@126.com

Cite this article:

Bin-Hua Chu(初斌华), Yuan Zhao(赵元), and De-Hua Wang(王德华) Ground-state structure and physical properties of YB₃ predicted from first-principles calculations 2021 Chin. Phys. B 30 046101

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Ground-state structure and physical properties of YB₃ predicted from first-principles calculations