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

• 作者: Bin-Hua Chu Yuan Zhao De-Hua Wang
• 来源期刊: 中国物理B（英文版）
• 年，卷（期）: 2021,（4）
• 所属期刊栏目: CONDENSED MATTER:STRUCTURAL,MECHANICAL,AND THERMAL PROP-ERTIES
• 页码范围: 433-439
• 页数: 7页
• 语种: 英文
• DOI: 10.1088/1674-1056/abcf94

摘要

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.