Cargando…

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...

Descripción completa

Detalles Bibliográficos
Autores principales: Chen, Peng-Jen, Jeng, Horng-Tay
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2015
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
_version_ 1782399995618525184
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
work_keys_str_mv AT chenpengjen phasediagramofthelayeredoxidesnogwandelectronphononstudies
AT jenghorngtay phasediagramofthelayeredoxidesnogwandelectronphononstudies