Crystal structures and high-temperature superconductivity in molybdenum-hydrogen binary system under high pressure
Fuente:
arXiv
Saved in:
| Main Authors: | , , , |
|---|---|
| Format: | Preprint |
| Published: |
2023
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866914658083930112 |
|---|---|
| author | Yang, Aiqin Tao, Xiangru Quan, Yundi Zhang, Peng |
| author_facet | Yang, Aiqin Tao, Xiangru Quan, Yundi Zhang, Peng |
| contents | Motivated by advances in hydrogen-rich superconductors in the past decades, we conducted variable-composition structural searches in Mo-H binary system at high pressure. A new composition-pressure phase diagram of thermodynamically stable structures has been derived. Besides all previously discovered superconducting molybdenum hydrides, we also identified series of thermodynamically metastable superconducting structures, including I4/mmm-Mo$_3$H$_{14}$, I4cm-MoH$_9$, P4/nmm-MoH$_{10}$ and P42$_1$2-MoH$_{10}$, with the superconducting transition temperatures from 55 to 126 K at 300 GPa. In these superconducting molybdenum hydrides, vibrations of the Mo-atoms contributes significantly to the electron-phonon coupling and the superconducting transition temperature, in complementary to the contributions by the vibrations of the H-atoms. Our works highlight the importance of compounds with non-integer composition ratio and metastable states in material searches, for example the potential high temperature superconductors. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2307_12404 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Crystal structures and high-temperature superconductivity in molybdenum-hydrogen binary system under high pressure Yang, Aiqin Tao, Xiangru Quan, Yundi Zhang, Peng Superconductivity Motivated by advances in hydrogen-rich superconductors in the past decades, we conducted variable-composition structural searches in Mo-H binary system at high pressure. A new composition-pressure phase diagram of thermodynamically stable structures has been derived. Besides all previously discovered superconducting molybdenum hydrides, we also identified series of thermodynamically metastable superconducting structures, including I4/mmm-Mo$_3$H$_{14}$, I4cm-MoH$_9$, P4/nmm-MoH$_{10}$ and P42$_1$2-MoH$_{10}$, with the superconducting transition temperatures from 55 to 126 K at 300 GPa. In these superconducting molybdenum hydrides, vibrations of the Mo-atoms contributes significantly to the electron-phonon coupling and the superconducting transition temperature, in complementary to the contributions by the vibrations of the H-atoms. Our works highlight the importance of compounds with non-integer composition ratio and metastable states in material searches, for example the potential high temperature superconductors. |
| title | Crystal structures and high-temperature superconductivity in molybdenum-hydrogen binary system under high pressure |
| topic | Superconductivity |
| url | https://arxiv.org/abs/2307.12404 |