Pressure-induced phase transitions in the ZrXY (X= Si,Ge, Sn;Y= S,Se, Te) family compounds |
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| Affiliation: | 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 |
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| 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. |
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| Keywords: | high pressure,ZrXY (X= Si, Ge, Sn Y= S, Se, Te) family,phase transition,superconducting temperature, |
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