中国物理B ›› 2021, Vol. 30 ›› Issue (4): 46101-.doi: 10.1088/1674-1056/abcf94

• • 上一篇    下一篇

  

  • 收稿日期:2020-10-22 修回日期:2020-11-16 接受日期:2020-12-02 出版日期:2021-03-16 发布日期:2021-04-02

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. 1 School of Physics and Opto-Electronic Engineering, Ludong University, Yantai 264025, China
  • Received:2020-10-22 Revised:2020-11-16 Accepted:2020-12-02 Online:2021-03-16 Published:2021-04-02
  • Contact: Corresponding author. E-mail: chubinhua0125@126.com
  • Supported by:
    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).

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.

Key words: first-principles, high pressures, convex hull

中图分类号:  (Theory of crystal structure, crystal symmetry; calculations and modeling)

  • 61.50.Ah
61.50.Ks (Crystallographic aspects of phase transformations; pressure effects) 61.66.Fn (Inorganic compounds)