High-temperature superconductor of sodalite-like clathrate hafnium hexahydride

Abstract 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 $$\hbox {HfH}_{6}$$ HfH 6 by exploiting the evolutionary searching. A high-pre...

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Autores principales:	Prutthipong Tsuppayakorn-aek, Nakorn Phaisangittisakul, Rajeev Ahuja, Thiti Bovornratanaraks
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/f2fc39774a4a489884d7ec5202832ef7
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spelling	oai:doaj.org-article:f2fc39774a4a489884d7ec5202832ef72021-12-02T15:08:10ZHigh-temperature superconductor of sodalite-like clathrate hafnium hexahydride10.1038/s41598-021-95112-52045-2322https://doaj.org/article/f2fc39774a4a489884d7ec5202832ef72021-08-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-95112-5https://doaj.org/toc/2045-2322Abstract 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 $$\hbox {HfH}_{6}$$ HfH 6 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 $$Im\bar{3}m$$ I m 3 ¯ m . 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 $$Im\bar{3}m$$ I m 3 ¯ m structure is thermodynamically and dynamically stable. This remarkable result of the $$Im\bar{3}m$$ I m 3 ¯ m structure shows the van Hove singularity at the Fermi level by determining the density of states. We calculate a superconducting transition temperature ( $$T_{c}$$ T c ) using Allen-Dynes equation and demonstrated that it exhibits superconductivity under high pressure with relatively high- $$T_{c}$$ T c of 132 K.Prutthipong Tsuppayakorn-aekNakorn PhaisangittisakulRajeev AhujaThiti BovornratanaraksNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-7 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Prutthipong Tsuppayakorn-aek Nakorn Phaisangittisakul Rajeev Ahuja Thiti Bovornratanaraks High-temperature superconductor of sodalite-like clathrate hafnium hexahydride
description	Abstract 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 $$\hbox {HfH}_{6}$$ HfH 6 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 $$Im\bar{3}m$$ I m 3 ¯ m . 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 $$Im\bar{3}m$$ I m 3 ¯ m structure is thermodynamically and dynamically stable. This remarkable result of the $$Im\bar{3}m$$ I m 3 ¯ m structure shows the van Hove singularity at the Fermi level by determining the density of states. We calculate a superconducting transition temperature ( $$T_{c}$$ T c ) using Allen-Dynes equation and demonstrated that it exhibits superconductivity under high pressure with relatively high- $$T_{c}$$ T c of 132 K.
format	article
author	Prutthipong Tsuppayakorn-aek Nakorn Phaisangittisakul Rajeev Ahuja Thiti Bovornratanaraks
author_facet	Prutthipong Tsuppayakorn-aek Nakorn Phaisangittisakul Rajeev Ahuja Thiti Bovornratanaraks
author_sort	Prutthipong Tsuppayakorn-aek
title	High-temperature superconductor of sodalite-like clathrate hafnium hexahydride
title_short	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_sort	high-temperature superconductor of sodalite-like clathrate hafnium hexahydride
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/f2fc39774a4a489884d7ec5202832ef7
work_keys_str_mv	AT prutthipongtsuppayakornaek hightemperaturesuperconductorofsodalitelikeclathratehafniumhexahydride AT nakornphaisangittisakul hightemperaturesuperconductorofsodalitelikeclathratehafniumhexahydride AT rajeevahuja hightemperaturesuperconductorofsodalitelikeclathratehafniumhexahydride AT thitibovornratanaraks hightemperaturesuperconductorofsodalitelikeclathratehafniumhexahydride
_version_	1718388292025581568

High-temperature superconductor of sodalite-like clathrate hafnium hexahydride

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