Stabilization and electronic topological transition of hydrogen-rich metal Li5MoH11 under high pressures from first-principles predictions

Abstract Regarded as doped binary hydrides, ternary hydrides have recently become the subject of investigation since they are deemed to be metallic under pressure and possibly potentially high-temperature superconductors. Herein, the candidate structure of Li5MoH11 is predicted by exploiting the evo...

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Autores principales:	Prutthipong Tsuppayakorn-aek, Wiwittawin Sukmas, Rajeev Ahuja, Wei Luo, Thiti Bovornratanaraks
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/fa77e3bf31f142cab1b6c47e55ac72f6
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spelling	oai:doaj.org-article:fa77e3bf31f142cab1b6c47e55ac72f62021-12-02T14:03:45ZStabilization and electronic topological transition of hydrogen-rich metal Li5MoH11 under high pressures from first-principles predictions10.1038/s41598-021-83468-72045-2322https://doaj.org/article/fa77e3bf31f142cab1b6c47e55ac72f62021-02-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-83468-7https://doaj.org/toc/2045-2322Abstract Regarded as doped binary hydrides, ternary hydrides have recently become the subject of investigation since they are deemed to be metallic under pressure and possibly potentially high-temperature superconductors. Herein, the candidate structure of Li5MoH11 is predicted by exploiting the evolutionary searching. Its high-pressure phase adopts a hexagonal structure with P63/mcm space group. We used first-principles calculations including the zero-point energy to investigate the structures up to 200 GPa and found that the P63cm structure transforms into the P63/mcm structure at 48 GPa. Phonon calculations confirm that the P63/mcm structure is dynamically stable. Its stability is mainly attributed to the isostructural second-order phase transition. Our calculations reveal the electronic topological transition displaying an isostructural second-order phase transition at 160 GPa as well as the topology of its Fermi surfaces. We used the projected crystal orbital Hamilton population (pCOHP) to examine the nature of the chemical bonding and demonstrated that the results obtained from the pCOHP calculation are associated with the electronic band structure and electronic localized function.Prutthipong Tsuppayakorn-aekWiwittawin SukmasRajeev AhujaWei LuoThiti BovornratanaraksNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-10 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Prutthipong Tsuppayakorn-aek Wiwittawin Sukmas Rajeev Ahuja Wei Luo Thiti Bovornratanaraks Stabilization and electronic topological transition of hydrogen-rich metal Li5MoH11 under high pressures from first-principles predictions
description	Abstract Regarded as doped binary hydrides, ternary hydrides have recently become the subject of investigation since they are deemed to be metallic under pressure and possibly potentially high-temperature superconductors. Herein, the candidate structure of Li5MoH11 is predicted by exploiting the evolutionary searching. Its high-pressure phase adopts a hexagonal structure with P63/mcm space group. We used first-principles calculations including the zero-point energy to investigate the structures up to 200 GPa and found that the P63cm structure transforms into the P63/mcm structure at 48 GPa. Phonon calculations confirm that the P63/mcm structure is dynamically stable. Its stability is mainly attributed to the isostructural second-order phase transition. Our calculations reveal the electronic topological transition displaying an isostructural second-order phase transition at 160 GPa as well as the topology of its Fermi surfaces. We used the projected crystal orbital Hamilton population (pCOHP) to examine the nature of the chemical bonding and demonstrated that the results obtained from the pCOHP calculation are associated with the electronic band structure and electronic localized function.
format	article
author	Prutthipong Tsuppayakorn-aek Wiwittawin Sukmas Rajeev Ahuja Wei Luo Thiti Bovornratanaraks
author_facet	Prutthipong Tsuppayakorn-aek Wiwittawin Sukmas Rajeev Ahuja Wei Luo Thiti Bovornratanaraks
author_sort	Prutthipong Tsuppayakorn-aek
title	Stabilization and electronic topological transition of hydrogen-rich metal Li5MoH11 under high pressures from first-principles predictions
title_short	Stabilization and electronic topological transition of hydrogen-rich metal Li5MoH11 under high pressures from first-principles predictions
title_full	Stabilization and electronic topological transition of hydrogen-rich metal Li5MoH11 under high pressures from first-principles predictions
title_fullStr	Stabilization and electronic topological transition of hydrogen-rich metal Li5MoH11 under high pressures from first-principles predictions
title_full_unstemmed	Stabilization and electronic topological transition of hydrogen-rich metal Li5MoH11 under high pressures from first-principles predictions
title_sort	stabilization and electronic topological transition of hydrogen-rich metal li5moh11 under high pressures from first-principles predictions
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/fa77e3bf31f142cab1b6c47e55ac72f6
work_keys_str_mv	AT prutthipongtsuppayakornaek stabilizationandelectronictopologicaltransitionofhydrogenrichmetalli5moh11underhighpressuresfromfirstprinciplespredictions AT wiwittawinsukmas stabilizationandelectronictopologicaltransitionofhydrogenrichmetalli5moh11underhighpressuresfromfirstprinciplespredictions AT rajeevahuja stabilizationandelectronictopologicaltransitionofhydrogenrichmetalli5moh11underhighpressuresfromfirstprinciplespredictions AT weiluo stabilizationandelectronictopologicaltransitionofhydrogenrichmetalli5moh11underhighpressuresfromfirstprinciplespredictions AT thitibovornratanaraks stabilizationandelectronictopologicaltransitionofhydrogenrichmetalli5moh11underhighpressuresfromfirstprinciplespredictions
_version_	1718392119322738688

Stabilization and electronic topological transition of hydrogen-rich metal Li5MoH11 under high pressures from first-principles predictions

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