Novel high-pressure structure and superconductivity of titanium trisulfide
[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 k...
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| Published in | Computational materials science Vol. 158; pp. 192 - 196 |
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| Main Authors | , , , , , , |
| Format | Journal Article |
| Language | English |
| Published |
Elsevier B.V
15.02.2019
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| Subjects | |
| Online Access | Get full text |
| ISSN | 0927-0256 1879-0801 |
| DOI | 10.1016/j.commatsci.2018.11.005 |
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| Abstract | [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. |
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| AbstractList | [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. |
| Author | Zhang, Miao Zhong, Xin Yang, Lihua Yang, Lili Yang, Jinghai Qu, Xin Liu, Hanyu |
| Author_xml | – sequence: 1 givenname: Xin orcidid: 0000-0003-3327-1045 surname: Zhong fullname: Zhong, Xin organization: Key Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, Jilin Normal University, Changchun 130103, China – sequence: 2 givenname: Miao surname: Zhang fullname: Zhang, Miao organization: Deparment of Physics, School of Science, Beihua University, Jilin 132013, China – sequence: 3 givenname: Lili surname: Yang fullname: Yang, Lili organization: Key Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, Jilin Normal University, Changchun 130103, China – sequence: 4 givenname: Xin surname: Qu fullname: Qu, Xin organization: Key Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, Jilin Normal University, Changchun 130103, China – sequence: 5 givenname: Lihua surname: Yang fullname: Yang, Lihua organization: Key Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, Jilin Normal University, Changchun 130103, China – sequence: 6 givenname: Jinghai surname: Yang fullname: Yang, Jinghai email: jhyang1@jlnu.edu.cn organization: Key Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, Jilin Normal University, Changchun 130103, China – sequence: 7 givenname: Hanyu surname: Liu fullname: Liu, Hanyu email: lhy@calypso.cn organization: Innovation Center for Computational Physics Methods and Software, College of Physics, Jilin University, Changchun 130012, China |
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The study of titanium trisulfide (TiS3) has been an intensely researched subject due to the wide range of industrial applications (e.g.,... |
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