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

doi:10.1088/1674-1056/ac5989

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.

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

Received: 24 January 2022
Revised: 24 February 2022
Accepted manuscript online:

PACS:	61.50.Ks	(Crystallographic aspects of phase transformations; pressure effects)
	68.35.Gy	(Mechanical properties; surface strains)
	74.25.-q	(Properties of superconductors)

Fund: 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.

Corresponding Authors: Jian Sun,E-mail:jiansun@nju.edu.cn
E-mail: jiansun@nju.edu.cn

About author: 2022-3-2

Cite this article:

Qun Chen(陈群), Juefei Wu(吴珏霏), Tong Chen(陈统), Xiaomeng Wang(王晓梦), Chi Ding(丁弛), Tianheng Huang(黄天衡), Qing Lu(鲁清), and Jian Sun(孙建) Pressure-induced phase transitions in the ZrXY (X= Si, Ge, Sn;Y= S, Se, Te) family compounds 2022 Chin. Phys. B 31 056201

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

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