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The High-Pressure Superconducting Phase of Arsenic

Ab initio random structure searching (AIRSS) technique is predicted a stable structure of arsenic (As). We find that the body-centered tetragonal (bct) structure with spacegroup I4(1)/acd to be the stable structure at high pressure. Our calculation suggests transition sequence from the simple cubic...

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Autores principales: Tsuppayakorn-aek, Prutthipong, Luo, Wei, Ahuja, Rajeev, Bovornratanaraks, Thiti
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5813093/
https://www.ncbi.nlm.nih.gov/pubmed/29445106
http://dx.doi.org/10.1038/s41598-018-20088-8
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author Tsuppayakorn-aek, Prutthipong
Luo, Wei
Ahuja, Rajeev
Bovornratanaraks, Thiti
author_facet Tsuppayakorn-aek, Prutthipong
Luo, Wei
Ahuja, Rajeev
Bovornratanaraks, Thiti
author_sort Tsuppayakorn-aek, Prutthipong
collection PubMed
description Ab initio random structure searching (AIRSS) technique is predicted a stable structure of arsenic (As). We find that the body-centered tetragonal (bct) structure with spacegroup I4(1)/acd to be the stable structure at high pressure. Our calculation suggests transition sequence from the simple cubic (sc) structure transforms into the host-guest (HG) structure at 41 GPa and then into the bct structure at 81 GPa. The bct structure has been calculated using ab initio lattice dynamics with finite displacement method confirm the stability at high pressure. The spectral function α(2)F of the bct structure is higher than those of the body-centered cubic (bcc) structure. It is worth noting that both bct and bcc structures share the remarkable similarity of structural and property. Here we have reported the prediction of temperature superconductivity of the bct structure, with a T(c) of 4.2 K at 150 GPa.
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spelling pubmed-58130932018-02-21 The High-Pressure Superconducting Phase of Arsenic Tsuppayakorn-aek, Prutthipong Luo, Wei Ahuja, Rajeev Bovornratanaraks, Thiti Sci Rep Article Ab initio random structure searching (AIRSS) technique is predicted a stable structure of arsenic (As). We find that the body-centered tetragonal (bct) structure with spacegroup I4(1)/acd to be the stable structure at high pressure. Our calculation suggests transition sequence from the simple cubic (sc) structure transforms into the host-guest (HG) structure at 41 GPa and then into the bct structure at 81 GPa. The bct structure has been calculated using ab initio lattice dynamics with finite displacement method confirm the stability at high pressure. The spectral function α(2)F of the bct structure is higher than those of the body-centered cubic (bcc) structure. It is worth noting that both bct and bcc structures share the remarkable similarity of structural and property. Here we have reported the prediction of temperature superconductivity of the bct structure, with a T(c) of 4.2 K at 150 GPa. Nature Publishing Group UK 2018-02-14 /pmc/articles/PMC5813093/ /pubmed/29445106 http://dx.doi.org/10.1038/s41598-018-20088-8 Text en © The Author(s) 2018 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
Tsuppayakorn-aek, Prutthipong
Luo, Wei
Ahuja, Rajeev
Bovornratanaraks, Thiti
The High-Pressure Superconducting Phase of Arsenic
title The High-Pressure Superconducting Phase of Arsenic
title_full The High-Pressure Superconducting Phase of Arsenic
title_fullStr The High-Pressure Superconducting Phase of Arsenic
title_full_unstemmed The High-Pressure Superconducting Phase of Arsenic
title_short The High-Pressure Superconducting Phase of Arsenic
title_sort high-pressure superconducting phase of arsenic
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5813093/
https://www.ncbi.nlm.nih.gov/pubmed/29445106
http://dx.doi.org/10.1038/s41598-018-20088-8
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