High-pressure elastic anisotropy and superconductivity of hafnium:A first-principles calculation

• 作者: Cheng-Bin Zhang Wei-Dong Li Ping Zhang Bao-Tian Wang
• 来源期刊: 中国物理B（英文版）
• 年，卷（期）: 2021,（5）
• 所属期刊栏目: CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES
• 页码范围: 615-626
• 页数: 12页
• 语种: 英文
• DOI: 10.1088/1674-1056/abd6f6

摘要

The elastic anisotropy and superconductivity upon hydrostatic compression of α,ω,and β Hf are investigated using first-principle methods.The results of elastic anisotropies show that they increase with increasing pressure for α and ω phases,while decrease upon compression for β phase.The calculated superconducting transition temperatures are in excellent agreement with experiments.Electron-phonon coupling constants (λ) are increasing with pressure for α and ω phases,while decreasing for β phase.For β phase,the large values of λ are mainly due to the obvious TA1 soft mode.Under further compression,the TA1 soft vibrational mode will disappear gradually.