Novel high-pressure structure and superconductivity of titanium trisulfide

• Published in: Computational materials science Vol. 158; pp. 192 - 196
• Main Authors: Zhong, Xin, Zhang, Miao, Yang, Lili, Qu, Xin, Yang, Lihua, Yang, Jinghai, Liu, Hanyu
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.02.2019
• Subjects: High pressure; Structure prediction; Superconductivity; Titanium trisulfide; Structure prediction; Titanium trisulfide; Superconductivity; High pressure
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2018.11.005

[Display omitted] The study of titanium trisulfide (TiS3) has been an intensely researched subject due to the wide range of industrial applications (e.g., photo-voltaic and thermoelectric devices). The effects of pressure in reducing inter-atomic distances and modifying crystal structures are well known, thus pressure may provide a route to improve the physical or chemical properties of materials. We herein report the prediction of potential superconductivity in titanium trisulfide by first principles calculations in combination with a swarm structure search methodology.We found that pressure can efficiently alter the crystal structures in TiS3 from the monoclinic phase into a cubic phase at 71 GPa accompanied by the destruction of layered packing pattern with S-S units and forming infinitely S-S linear chains in three dimensions. Strikingly, our study unravels the superconductive potential of this cubic phase with an estimated transition temperature of ∼9.3 K at 80 GPa. Our current results offer insights into understanding the high-pressure electronic behaviors of solid TiS3.