Hao, C-M;
Li, Y;
Huang, H-M;
Li, Y;
Li, Y-L;
(2020)
Pressure-Induced Structural Phase Transition and Superconductivity in NaSn5.
Inorganic Chemistry
, 59
(1)
pp. 484-490.
10.1021/acs.inorgchem.9b02746.
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Abstract
The structural and electronic properties of the tin-rich compound NaSn5 were investigated under pressures of up to 10 GPa on the basis of the evolutionary algorithm (EA) technique coupled with first-principles total energy calculations. Upon compression, the known metallic tetragonal P4̅21m phase transforms into a metallic hexagonal P6/mmm phase at 1.85 GPa accompanied by an unusual change in the existing form of Sn atoms. The P6/mmm phase can be interpreted as a quasi-layered sandwich structure with two Sn layers and one sodium layer. The presence of softening phonon modes and the existence of Fermi pockets together with the obvious Fermi surface nesting indicate a strong electron-phonon coupling (EPC) and thus potential superconductivity in the P6/mmm phase. The strong EPC in the P6/mmm phase is mainly attributed to the phonons from Sn1 atoms together with electrons from the Sn1 p y and Sn1 p z states. The calculated superconducting critical temperature Tc of the P6/mmm phase is 5.91 K at 1.85 GPa. This study provides a new clue for designing intercalated compounds with superconductivity.
| Type: | Article |
|---|---|
| Title: | Pressure-Induced Structural Phase Transition and Superconductivity in NaSn5 |
| Location: | United States |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1021/acs.inorgchem.9b02746 |
| Publisher version: | https://doi.org/10.1021/acs.inorgchem.9b02746 |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| Keywords: | Chemical structure, Band structure, Phonons, Phase transitions, Layers |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Earth Sciences |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10089222 |
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