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

作　　者：Qun Chen Juefei Wu Tong Chen Xiaomeng Wang Chi Ding Tianheng Huang Qing Lu Jian Sun 陈群;吴珏霏;陈统;王晓梦;丁弛;黄天衡;鲁清;孙建(National Laboratory of Solid State Microstructures,School of Physics and Collaborative Innovation Center of Advanced Microstructures,Nanjing University,Nanjing 210093,China;Laboratory of Computational Physics,Institute of Applied Physics and Computational Mathematics,Beijing 100230,China)

机构地区：[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

出　　处：《Chinese Physics B》2022年第5期553-560,共8页中国物理B（英文版）

基　　金：the financial support from the National Natural Science Foundation of China(Grant Nos.12125404,11974162,and 11834006);the Fundamental Research Funds for the Central Universities,China。

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 Zr XY family at high pressures using the crystal structures search method together with first-principle calculations.In particular,the Zr Ge S 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 Zr Ge S and P4/mmm Zr Ge Se 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 

分 类 号：O469[理学—凝聚态物理]