Prediction of high-pressure phases of Weyl semimetal NbAs and NbP

Abstract As the first known Weyl semimetals, binary compounds including TaP, TaAs, NbAs, and NbP have received worldwide interest. This work explored the phase behaviours of NbAs and NbP under high pressure up to 200 GPa via first-principles calculations combined with intelligent particle swarm opti...

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Autores principales:	Jingyun Zhang, Cuihong Yang, Weifeng Rao, Jian Hao, Yinwei Li
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/d9386ff5c72c4e3b819b879bbf3e1e96
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spelling	oai:doaj.org-article:d9386ff5c72c4e3b819b879bbf3e1e962021-12-02T15:05:45ZPrediction of high-pressure phases of Weyl semimetal NbAs and NbP10.1038/s41598-017-13610-x2045-2322https://doaj.org/article/d9386ff5c72c4e3b819b879bbf3e1e962017-10-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-13610-xhttps://doaj.org/toc/2045-2322Abstract As the first known Weyl semimetals, binary compounds including TaP, TaAs, NbAs, and NbP have received worldwide interest. This work explored the phase behaviours of NbAs and NbP under high pressure up to 200 GPa via first-principles calculations combined with intelligent particle swarm optimization. Upon compression, a new phase of NbAs with P-6m2 symmetry appeared above 23 GPa and remained stable until 38 GPa, whereupon a monoclinic structure with space group P2 1 /c became more energetically favourable. This lasted until 73 GPa, when a Pm-3m phase followed. Surprisingly, NbP underwent a single phase transition around 63.5 GPa to a new phase with Cmcm symmetry that was completely distinct from the structures shown by TaAs-class compounds such as NbAs and TaAs. All these newly pressure-stabilized structures were dynamically stable at both high and ambient pressure. Electronic band structure calculations revealed a transition from semimetal to metal under high pressure. This work is meaningful and fundamental for future studies and applications of TaAs-class Weyl semimetals under compression or extreme conditions.Jingyun ZhangCuihong YangWeifeng RaoJian HaoYinwei LiNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-7 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Jingyun Zhang Cuihong Yang Weifeng Rao Jian Hao Yinwei Li Prediction of high-pressure phases of Weyl semimetal NbAs and NbP
description	Abstract As the first known Weyl semimetals, binary compounds including TaP, TaAs, NbAs, and NbP have received worldwide interest. This work explored the phase behaviours of NbAs and NbP under high pressure up to 200 GPa via first-principles calculations combined with intelligent particle swarm optimization. Upon compression, a new phase of NbAs with P-6m2 symmetry appeared above 23 GPa and remained stable until 38 GPa, whereupon a monoclinic structure with space group P2 1 /c became more energetically favourable. This lasted until 73 GPa, when a Pm-3m phase followed. Surprisingly, NbP underwent a single phase transition around 63.5 GPa to a new phase with Cmcm symmetry that was completely distinct from the structures shown by TaAs-class compounds such as NbAs and TaAs. All these newly pressure-stabilized structures were dynamically stable at both high and ambient pressure. Electronic band structure calculations revealed a transition from semimetal to metal under high pressure. This work is meaningful and fundamental for future studies and applications of TaAs-class Weyl semimetals under compression or extreme conditions.
format	article
author	Jingyun Zhang Cuihong Yang Weifeng Rao Jian Hao Yinwei Li
author_facet	Jingyun Zhang Cuihong Yang Weifeng Rao Jian Hao Yinwei Li
author_sort	Jingyun Zhang
title	Prediction of high-pressure phases of Weyl semimetal NbAs and NbP
title_short	Prediction of high-pressure phases of Weyl semimetal NbAs and NbP
title_full	Prediction of high-pressure phases of Weyl semimetal NbAs and NbP
title_fullStr	Prediction of high-pressure phases of Weyl semimetal NbAs and NbP
title_full_unstemmed	Prediction of high-pressure phases of Weyl semimetal NbAs and NbP
title_sort	prediction of high-pressure phases of weyl semimetal nbas and nbp
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/d9386ff5c72c4e3b819b879bbf3e1e96
work_keys_str_mv	AT jingyunzhang predictionofhighpressurephasesofweylsemimetalnbasandnbp AT cuihongyang predictionofhighpressurephasesofweylsemimetalnbasandnbp AT weifengrao predictionofhighpressurephasesofweylsemimetalnbasandnbp AT jianhao predictionofhighpressurephasesofweylsemimetalnbasandnbp AT yinweili predictionofhighpressurephasesofweylsemimetalnbasandnbp
_version_	1718388737011875840

Prediction of high-pressure phases of Weyl semimetal NbAs and NbP

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