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Phase diagram of the layered oxide SnO: GW and electron-phonon studies
First-principles calculations are performed to study the electronic properties and the electron-phonon interactions of the layered oxide semiconductor SnO. In addition to the high hole mobility that makes SnO a promising material in electronics, it has recently been reported that the semimetallic ph...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group
2015
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4639838/ https://www.ncbi.nlm.nih.gov/pubmed/26553414 http://dx.doi.org/10.1038/srep16359 |
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author | Chen, Peng-Jen Jeng, Horng-Tay |
author_facet | Chen, Peng-Jen Jeng, Horng-Tay |
author_sort | Chen, Peng-Jen |
collection | PubMed |
description | First-principles calculations are performed to study the electronic properties and the electron-phonon interactions of the layered oxide semiconductor SnO. In addition to the high hole mobility that makes SnO a promising material in electronics, it has recently been reported that the semimetallic phase under pressure is superconducting. The superconducting T(c) curve exhibits a dome-like feature under pressure and reaches the maximum of 1.4 K at p = 9.2 GPa. Both its crystal structure and the dome-like T(c) curve are reminiscent of the Fe-based superconductor FeSe. Motivated by this observation, we investigate the electronic, phonon, and their interactions in SnO using first-principles schemes. GW approximation is adopted to correct the underestimated band gaps, including real and continuous band gaps in the semiconducting and semimetallic phases. The phase diagram showing the semiconductor-to-semimetal transition and the T(c) curve has been successfully reproduced. Detailed analysis of the electron-phonon interactions demonstrate the importance of the out-of-plane motions of O atoms and the Sn-s lone pairs for the superconductivity to occur. Our method combining GW and e-ph calculations can be further extended to the study of other materials that undergo insulator-to-superconductor phase transition. |
format | Online Article Text |
id | pubmed-4639838 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | Nature Publishing Group |
record_format | MEDLINE/PubMed |
spelling | pubmed-46398382015-11-16 Phase diagram of the layered oxide SnO: GW and electron-phonon studies Chen, Peng-Jen Jeng, Horng-Tay Sci Rep Article First-principles calculations are performed to study the electronic properties and the electron-phonon interactions of the layered oxide semiconductor SnO. In addition to the high hole mobility that makes SnO a promising material in electronics, it has recently been reported that the semimetallic phase under pressure is superconducting. The superconducting T(c) curve exhibits a dome-like feature under pressure and reaches the maximum of 1.4 K at p = 9.2 GPa. Both its crystal structure and the dome-like T(c) curve are reminiscent of the Fe-based superconductor FeSe. Motivated by this observation, we investigate the electronic, phonon, and their interactions in SnO using first-principles schemes. GW approximation is adopted to correct the underestimated band gaps, including real and continuous band gaps in the semiconducting and semimetallic phases. The phase diagram showing the semiconductor-to-semimetal transition and the T(c) curve has been successfully reproduced. Detailed analysis of the electron-phonon interactions demonstrate the importance of the out-of-plane motions of O atoms and the Sn-s lone pairs for the superconductivity to occur. Our method combining GW and e-ph calculations can be further extended to the study of other materials that undergo insulator-to-superconductor phase transition. Nature Publishing Group 2015-11-10 /pmc/articles/PMC4639838/ /pubmed/26553414 http://dx.doi.org/10.1038/srep16359 Text en Copyright © 2015, Macmillan Publishers Limited http://creativecommons.org/licenses/by/4.0/ This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/ |
spellingShingle | Article Chen, Peng-Jen Jeng, Horng-Tay Phase diagram of the layered oxide SnO: GW and electron-phonon studies |
title | Phase diagram of the layered oxide SnO: GW and electron-phonon studies |
title_full | Phase diagram of the layered oxide SnO: GW and electron-phonon studies |
title_fullStr | Phase diagram of the layered oxide SnO: GW and electron-phonon studies |
title_full_unstemmed | Phase diagram of the layered oxide SnO: GW and electron-phonon studies |
title_short | Phase diagram of the layered oxide SnO: GW and electron-phonon studies |
title_sort | phase diagram of the layered oxide sno: gw and electron-phonon studies |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4639838/ https://www.ncbi.nlm.nih.gov/pubmed/26553414 http://dx.doi.org/10.1038/srep16359 |
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