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Chin. Phys. B, 2021, Vol. 30(4): 046101    DOI: 10.1088/1674-1056/abcf94

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

Bin-Hua Chu(初斌华), Yuan Zhao(赵元), and De-Hua Wang(王德华)
1 School of Physics and Opto-Electronic Engineering, Ludong University, Yantai 264025, China
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:   

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 YB 3 predicted from first-principles calculations 2021 Chin. Phys. B 30 046101

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