A ten-fold coordinated high-pressure structure in hafnium dihydrogen with increasing superconducting transition temperature induced by enhancive pressure

doi:10.1088/1674-1056/acc934

中国物理B ›› 2023, Vol. 32 ›› Issue (9): 97402-097402.doi: 10.1088/1674-1056/acc934

A ten-fold coordinated high-pressure structure in hafnium dihydrogen with increasing superconducting transition temperature induced by enhancive pressure

Yan-Qi Wang(王妍琪)¹, Chuan-Zhao Zhang(张传钊)¹, Jin-Quan Zhang(张金权)¹, Song Li(李松)¹, Meng Ju(巨濛)^2,†, Wei-Guo Sun(孙伟国)³, Xi-Long Dou(豆喜龙)⁴, and Yuan-Yuan Jin(金园园)^1,‡

1 Department of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou 434023, China;
2 School of Physical Science and Technology, Southwest University, Chongqing 400715, China;
3 College of Physics and Electronic Information, Luoyang Normal University, Luoyang 471022, China;
4 Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

收稿日期:2023-01-30 修回日期:2023-03-24 接受日期:2023-03-31 发布日期:2023-09-01
通讯作者: Meng Ju, Yuan-Yuan Jin E-mail:mengju@swu.edu.cn;scujyy@163.com
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11804031 and 11904297), the Scientific Research Project of Education Department of Hubei Province, China (Grant No. Q20191301), the Fundamental Research Funds for the Central Universities (Grant No. SWUKT22049), and the Chongqing Talent Plan for Young Top Notch Talents, China (Grant No. 202005007).

A ten-fold coordinated high-pressure structure in hafnium dihydrogen with increasing superconducting transition temperature induced by enhancive pressure

1 Department of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou 434023, China;
2 School of Physical Science and Technology, Southwest University, Chongqing 400715, China;
3 College of Physics and Electronic Information, Luoyang Normal University, Luoyang 471022, China;
4 Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

Received:2023-01-30 Revised:2023-03-24 Accepted:2023-03-31 Published:2023-09-01
Contact: Meng Ju, Yuan-Yuan Jin E-mail:mengju@swu.edu.cn;scujyy@163.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11804031 and 11904297), the Scientific Research Project of Education Department of Hubei Province, China (Grant No. Q20191301), the Fundamental Research Funds for the Central Universities (Grant No. SWUKT22049), and the Chongqing Talent Plan for Young Top Notch Talents, China (Grant No. 202005007).

1. 2023-097402-SI.pdf(853KB)

摘要/Abstract

摘要： High pressure is an effective method to induce structural and electronic changes, creating novel high-pressure structures with excellent physical and chemical properties. Herein, we investigate the structural phase transition of hafnium dihydrogen (HfH₂) in a pressure range of 0 GPa-500 GPa through the first-principles calculations and the crystal structure analysis by particle swarm optimization (CALYPSO) code. The high-pressure phase transition sequence of HfH₂ is I4/mmm→Cmma→P-3m1 and the two phase transition pressure points are 220.21 GPa and 359.18 GPa, respectively. A newly trigonal P-3m1 structure with 10-fold coordination first appears as an energy superior structure under high pressure. These three structures are all metallic with the internal ionic bonding of Hf and H atoms. Moreover, the superconducting transition temperature (T_c) values of Cmma at 300 GPa and P-3m1 at 500 GPa are 3.439 K and 19.737 K, respectively. Interestingly, the superconducting transition temperature of the P-3m1 structure presents an upward trend with the pressure rising, which can be attributed to the increase of electron-phonon coupling caused by the enhanced Hf-d electronic density of states at Fermi level under high pressure.

关键词: transition metal dihydrogen, first principles, phase transition, superconducting transition temperature

Abstract: High pressure is an effective method to induce structural and electronic changes, creating novel high-pressure structures with excellent physical and chemical properties. Herein, we investigate the structural phase transition of hafnium dihydrogen (HfH₂) in a pressure range of 0 GPa-500 GPa through the first-principles calculations and the crystal structure analysis by particle swarm optimization (CALYPSO) code. The high-pressure phase transition sequence of HfH₂ is I4/mmm→Cmma→P-3m1 and the two phase transition pressure points are 220.21 GPa and 359.18 GPa, respectively. A newly trigonal P-3m1 structure with 10-fold coordination first appears as an energy superior structure under high pressure. These three structures are all metallic with the internal ionic bonding of Hf and H atoms. Moreover, the superconducting transition temperature (T_c) values of Cmma at 300 GPa and P-3m1 at 500 GPa are 3.439 K and 19.737 K, respectively. Interestingly, the superconducting transition temperature of the P-3m1 structure presents an upward trend with the pressure rising, which can be attributed to the increase of electron-phonon coupling caused by the enhanced Hf-d electronic density of states at Fermi level under high pressure.

Key words: transition metal dihydrogen, first principles, phase transition, superconducting transition temperature

中图分类号: (Ternary, quaternary, and multinary compounds)

74.70.Dd

74.25.F- (Transport properties) 74.25.Ha (Magnetic properties including vortex structures and related phenomena) 74.62.-c (Transition temperature variations, phase diagrams)

Yan-Qi Wang(王妍琪), Chuan-Zhao Zhang(张传钊), Jin-Quan Zhang(张金权), Song Li(李松), Meng Ju(巨濛), Wei-Guo Sun(孙伟国), Xi-Long Dou(豆喜龙), and Yuan-Yuan Jin(金园园). A ten-fold coordinated high-pressure structure in hafnium dihydrogen with increasing superconducting transition temperature induced by enhancive pressure[J]. 中国物理B, 2023, 32(9): 97402-097402.

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A ten-fold coordinated high-pressure structure in hafnium dihydrogen with increasing superconducting transition temperature induced by enhancive pressure

A ten-fold coordinated high-pressure structure in hafnium dihydrogen with increasing superconducting transition temperature induced by enhancive pressure

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