中国物理B ›› 2022, Vol. 31 ›› Issue (10): 106104-106104.doi: 10.1088/1674-1056/ac5887

所属专题： SPECIAL TOPIC — Celebrating the 70th Anniversary of the Physics of Jilin University

• SPECIAL TOPIC—Celebrating the 70th Anniversary of the Physics of Jilin University • 上一篇    下一篇

Pressure-induced phase transition in transition metal trifluorides

Peng Liu(刘鹏)1,†, Meiling Xu(徐美玲)2,†, Jian Lv(吕健)1, Pengyue Gao(高朋越)1, Chengxi Huang(黄呈熙)3, Yinwei Li(李印威)2, Jianyun Wang(王建云)1,‡, Yanchao Wang(王彦超)1, and Mi Zhou(周密)1,§   

  1. 1. State Key Laboratory of Superhard Materials & International Center for Computational Method and Software, College of Physics, Jilin University, Changchun 130012, China;
    2. Laboratory of Quantum Functional Materials Design and Application, School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou 221116, China;
    3. MIIT Key Laboratory of Semiconductor Microstructure and Quantum Sensing, Nanjing University of Science and Technology, Nanjing 210094, China
  • 收稿日期:2022-01-24 修回日期:2022-02-15 出版日期:2022-10-16 发布日期:2022-09-16
  • 通讯作者: Jianyun Wang, Mi Zhou E-mail:wangjianyun@jlu.edu.cn;mzhou@jlu.edu.cn
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 12034009, 91961204, and 11974134).

Pressure-induced phase transition in transition metal trifluorides

Peng Liu(刘鹏)1,†, Meiling Xu(徐美玲)2,†, Jian Lv(吕健)1, Pengyue Gao(高朋越)1, Chengxi Huang(黄呈熙)3, Yinwei Li(李印威)2, Jianyun Wang(王建云)1,‡, Yanchao Wang(王彦超)1, and Mi Zhou(周密)1,§   

  1. 1. State Key Laboratory of Superhard Materials & International Center for Computational Method and Software, College of Physics, Jilin University, Changchun 130012, China;
    2. Laboratory of Quantum Functional Materials Design and Application, School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou 221116, China;
    3. MIIT Key Laboratory of Semiconductor Microstructure and Quantum Sensing, Nanjing University of Science and Technology, Nanjing 210094, China
  • Received:2022-01-24 Revised:2022-02-15 Online:2022-10-16 Published:2022-09-16
  • Contact: Jianyun Wang, Mi Zhou E-mail:wangjianyun@jlu.edu.cn;mzhou@jlu.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 12034009, 91961204, and 11974134).

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摘要： As a fundamental thermodynamic variable, pressure can alter the bonding patterns and drive phase transitions leading to the creation of new high-pressure phases with exotic properties that are inaccessible at ambient pressure. Using the swarm intelligence structural prediction method, the phase transition of TiF3, from R—3c to the Pnma phase, was predicted at high pressure, accompanied by the destruction of TiF6 octahedra and formation of TiF8 square antiprismatic units. The Pnma phase of TiF3, formed using the laser-heated diamond-anvil-cell technique was confirmed via high-pressure x-ray diffraction experiments. Furthermore, the in situ electrical measurements indicate that the newly found Pnma phase has a semiconducting character, which is also consistent with the electronic band structure calculations. Finally, it was shown that this pressure-induced phase transition is a general phenomenon in ScF3, VF3, CrF3, and MnF3, offering valuable insights into the high-pressure phases of transition metal trifluorides.

关键词: high-pressure structure transition, crystal structure prediction, high-pressure x-ray diffraction experiments, transition metal

Abstract: As a fundamental thermodynamic variable, pressure can alter the bonding patterns and drive phase transitions leading to the creation of new high-pressure phases with exotic properties that are inaccessible at ambient pressure. Using the swarm intelligence structural prediction method, the phase transition of TiF3, from R—3c to the Pnma phase, was predicted at high pressure, accompanied by the destruction of TiF6 octahedra and formation of TiF8 square antiprismatic units. The Pnma phase of TiF3, formed using the laser-heated diamond-anvil-cell technique was confirmed via high-pressure x-ray diffraction experiments. Furthermore, the in situ electrical measurements indicate that the newly found Pnma phase has a semiconducting character, which is also consistent with the electronic band structure calculations. Finally, it was shown that this pressure-induced phase transition is a general phenomenon in ScF3, VF3, CrF3, and MnF3, offering valuable insights into the high-pressure phases of transition metal trifluorides.

Key words: high-pressure structure transition, crystal structure prediction, high-pressure x-ray diffraction experiments, transition metal

中图分类号:  (Crystallographic aspects of phase transformations; pressure effects)

  • 61.50.Ks
62.50.-p (High-pressure effects in solids and liquids)