中国物理B ›› 2022, Vol. 31 ›› Issue (5): 56201-056201.doi: 10.1088/1674-1056/ac5989

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Pressure-induced phase transitions in the ZrXY (X= Si, Ge, Sn;Y= S, Se, Te) family compounds

Qun Chen(陈群)1, Juefei Wu(吴珏霏)2, Tong Chen(陈统)1, Xiaomeng Wang(王晓梦)1, Chi Ding(丁弛)1, Tianheng Huang(黄天衡)1, Qing Lu(鲁清)1, and Jian Sun(孙建)1,†   

  1. 1 National Laboratory of Solid State Microstructures, School of Physics and Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing 210093, China;
    2 Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100230, China
  • 收稿日期:2022-01-24 修回日期:2022-02-24 出版日期:2022-05-14 发布日期:2022-05-05
  • 通讯作者: Jian Sun,E-mail:jiansun@nju.edu.cn E-mail:jiansun@nju.edu.cn
  • 基金资助:
    J.S.thanks the financial support from the National Natural Science Foundation of China (Grant Nos.12125404,11974162,and 11834006) and the Fundamental Research Funds for the Central Universities,China.The calculations were carried out using supercomputers at the High Performance Computing Center of Collaborative Innovation Center of Advanced Microstructures,the high-performance supercomputing center of Nanjing University.

Pressure-induced phase transitions in the ZrXY (X= Si, Ge, Sn;Y= S, Se, Te) family compounds

Qun Chen(陈群)1, Juefei Wu(吴珏霏)2, Tong Chen(陈统)1, Xiaomeng Wang(王晓梦)1, Chi Ding(丁弛)1, Tianheng Huang(黄天衡)1, Qing Lu(鲁清)1, and Jian Sun(孙建)1,†   

  1. 1 National Laboratory of Solid State Microstructures, School of Physics and Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing 210093, China;
    2 Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100230, China
  • Received:2022-01-24 Revised:2022-02-24 Online:2022-05-14 Published:2022-05-05
  • Contact: Jian Sun,E-mail:jiansun@nju.edu.cn E-mail:jiansun@nju.edu.cn
  • About author:2022-3-2
  • Supported by:
    J.S.thanks the financial support from the National Natural Science Foundation of China (Grant Nos.12125404,11974162,and 11834006) and the Fundamental Research Funds for the Central Universities,China.The calculations were carried out using supercomputers at the High Performance Computing Center of Collaborative Innovation Center of Advanced Microstructures,the high-performance supercomputing center of Nanjing University.

摘要: Pressure is an effective and clean way to modify the electronic structures of materials, cause structural phase transitions and even induce the emergence of superconductivity. Here, we predicted several new phases of the ZrXY family at high pressures using the crystal structures search method together with first-principle calculations. In particular, the ZrGeS compound undergoes an isosymmetric phase transition from P4/nmm-I to P4/nmm-II at approximately 82 GPa. Electronic band structures show that all the high-pressure phases are metallic. Among these new structures, P4/nmm-II ZrGeS and P4/mmm ZrGeSe can be quenched to ambient pressure with superconducting critical temperatures of approximately 8.1 K and 8.0 K, respectively. Our study provides a way to tune the structure, electronic properties, and superconducting behavior of topological materials through pressure.

关键词: high pressure, ZrXY (X= Si, Ge, Sn;Y= S, Se, Te) family, phase transition, superconducting temperature

Abstract: Pressure is an effective and clean way to modify the electronic structures of materials, cause structural phase transitions and even induce the emergence of superconductivity. Here, we predicted several new phases of the ZrXY family at high pressures using the crystal structures search method together with first-principle calculations. In particular, the ZrGeS compound undergoes an isosymmetric phase transition from P4/nmm-I to P4/nmm-II at approximately 82 GPa. Electronic band structures show that all the high-pressure phases are metallic. Among these new structures, P4/nmm-II ZrGeS and P4/mmm ZrGeSe can be quenched to ambient pressure with superconducting critical temperatures of approximately 8.1 K and 8.0 K, respectively. Our study provides a way to tune the structure, electronic properties, and superconducting behavior of topological materials through pressure.

Key words: high pressure, ZrXY (X= Si, Ge, Sn;Y= S, Se, Te) family, phase transition, superconducting temperature

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

  • 61.50.Ks
68.35.Gy (Mechanical properties; surface strains) 74.25.-q (Properties of superconductors)