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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...

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Autores principales: Tsuppayakorn-aek, Prutthipong, Phaisangittisakul, Nakorn, Ahuja, Rajeev, Bovornratanaraks, Thiti
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2021
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.
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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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