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High-temperature superconductor of sodalite-like clathrate hafnium hexahydride
Hafnium hydrogen compounds have recently become the vibrant materials for structural prediction at high pressure, from their high potential candidate for high-temperature superconductors. In this work, we predict [Formula: see text] by exploiting the evolutionary searching. A high-pressure phase ado...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8361170/ https://www.ncbi.nlm.nih.gov/pubmed/34385486 http://dx.doi.org/10.1038/s41598-021-95112-5 |
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author | Tsuppayakorn-aek, Prutthipong Phaisangittisakul, Nakorn Ahuja, Rajeev Bovornratanaraks, Thiti |
author_facet | Tsuppayakorn-aek, Prutthipong Phaisangittisakul, Nakorn Ahuja, Rajeev Bovornratanaraks, Thiti |
author_sort | Tsuppayakorn-aek, Prutthipong |
collection | PubMed |
description | Hafnium hydrogen compounds have recently become the vibrant materials for structural prediction at high pressure, from their high potential candidate for high-temperature superconductors. In this work, we predict [Formula: see text] by exploiting the evolutionary searching. A high-pressure phase adopts a sodalite-like clathrate structure, showing the body-centered cubic structure with a space group of [Formula: see text] . The first-principles calculations have been used, including the zero-point energy, to investigate the probable structures up to 600 GPa, and find that the [Formula: see text] structure is thermodynamically and dynamically stable. This remarkable result of the [Formula: see text] structure shows the van Hove singularity at the Fermi level by determining the density of states. We calculate a superconducting transition temperature ([Formula: see text] ) using Allen-Dynes equation and demonstrated that it exhibits superconductivity under high pressure with relatively high-[Formula: see text] of 132 K. |
format | Online Article Text |
id | pubmed-8361170 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
spelling | pubmed-83611702021-08-17 High-temperature superconductor of sodalite-like clathrate hafnium hexahydride Tsuppayakorn-aek, Prutthipong Phaisangittisakul, Nakorn Ahuja, Rajeev Bovornratanaraks, Thiti Sci Rep Article Hafnium hydrogen compounds have recently become the vibrant materials for structural prediction at high pressure, from their high potential candidate for high-temperature superconductors. In this work, we predict [Formula: see text] by exploiting the evolutionary searching. A high-pressure phase adopts a sodalite-like clathrate structure, showing the body-centered cubic structure with a space group of [Formula: see text] . The first-principles calculations have been used, including the zero-point energy, to investigate the probable structures up to 600 GPa, and find that the [Formula: see text] structure is thermodynamically and dynamically stable. This remarkable result of the [Formula: see text] structure shows the van Hove singularity at the Fermi level by determining the density of states. We calculate a superconducting transition temperature ([Formula: see text] ) using Allen-Dynes equation and demonstrated that it exhibits superconductivity under high pressure with relatively high-[Formula: see text] of 132 K. Nature Publishing Group UK 2021-08-12 /pmc/articles/PMC8361170/ /pubmed/34385486 http://dx.doi.org/10.1038/s41598-021-95112-5 Text en © The Author(s) 2021 https://creativecommons.org/licenses/by/4.0/Open AccessThis 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 licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence 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 licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) . |
spellingShingle | Article Tsuppayakorn-aek, Prutthipong Phaisangittisakul, Nakorn Ahuja, Rajeev Bovornratanaraks, Thiti High-temperature superconductor of sodalite-like clathrate hafnium hexahydride |
title | High-temperature superconductor of sodalite-like clathrate hafnium hexahydride |
title_full | High-temperature superconductor of sodalite-like clathrate hafnium hexahydride |
title_fullStr | High-temperature superconductor of sodalite-like clathrate hafnium hexahydride |
title_full_unstemmed | High-temperature superconductor of sodalite-like clathrate hafnium hexahydride |
title_short | High-temperature superconductor of sodalite-like clathrate hafnium hexahydride |
title_sort | high-temperature superconductor of sodalite-like clathrate hafnium hexahydride |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8361170/ https://www.ncbi.nlm.nih.gov/pubmed/34385486 http://dx.doi.org/10.1038/s41598-021-95112-5 |
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