Strain-tunable triple point Fermions in diamagnetic rare-earth half-Heusler alloys

Abstract Topologically non-trivial electronic structure is a feature of many rare-earth half-Heusler alloys, which host atoms with high spin-orbit coupling bringing in the non-triviality. In this article, using the first-principles simulations, rare-earth half-Heusler YPdBi, ScPdBi, LaPdBi, LuPdBi,...

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Autores principales:	Anupam Bhattacharya, Vishal Bhardwaj, Brajesh K Mani, Jayanta K Dutt, Ratnamala Chatterjee
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/4589fd4c6b8e4c0db5cedb1ce23dad68
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spelling	oai:doaj.org-article:4589fd4c6b8e4c0db5cedb1ce23dad682021-12-02T17:47:36ZStrain-tunable triple point Fermions in diamagnetic rare-earth half-Heusler alloys10.1038/s41598-021-90850-y2045-2322https://doaj.org/article/4589fd4c6b8e4c0db5cedb1ce23dad682021-06-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-90850-yhttps://doaj.org/toc/2045-2322Abstract Topologically non-trivial electronic structure is a feature of many rare-earth half-Heusler alloys, which host atoms with high spin-orbit coupling bringing in the non-triviality. In this article, using the first-principles simulations, rare-earth half-Heusler YPdBi, ScPdBi, LaPdBi, LuPdBi, YPtBi and LuPtBi alloys are studied under strain to reveal multiple band inversions associated with topological phase transitions. From our simulations we find that, as a result of first band-inversion, the Brillouin zone of the diamagnetic half-Heusler alloys hosts eight triple points whereas, the second band inversion causes the emergence of sixteen more triple points. These band-inversions are observed to be independent of the spin-orbit coupling and are the reason behind increasing occupation of bismuth 7s orbitals as volume of the unit cell increases. The surface electronic transport in different triple point semi-metallic phases is found to evolve under strain, as the number of Fermi arcs change due to multiple band inversions. Once the second band inversion occurs, further application of tensile strain does not increase the number of triple points and Fermi arcs. However, increasing tensile strain (or decreasing compressive strain) pushes the triple point crossing to higher momenta, making them more effective as source of highly mobile electrons. These observations make a pathway to tune the bulk as well as surface transport through these semi-metals by application of tensile or compressive strain depending on the unstrained relative band-inversion strength of the material.Anupam BhattacharyaVishal BhardwajBrajesh K ManiJayanta K DuttRatnamala ChatterjeeNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-8 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Anupam Bhattacharya Vishal Bhardwaj Brajesh K Mani Jayanta K Dutt Ratnamala Chatterjee Strain-tunable triple point Fermions in diamagnetic rare-earth half-Heusler alloys
description	Abstract Topologically non-trivial electronic structure is a feature of many rare-earth half-Heusler alloys, which host atoms with high spin-orbit coupling bringing in the non-triviality. In this article, using the first-principles simulations, rare-earth half-Heusler YPdBi, ScPdBi, LaPdBi, LuPdBi, YPtBi and LuPtBi alloys are studied under strain to reveal multiple band inversions associated with topological phase transitions. From our simulations we find that, as a result of first band-inversion, the Brillouin zone of the diamagnetic half-Heusler alloys hosts eight triple points whereas, the second band inversion causes the emergence of sixteen more triple points. These band-inversions are observed to be independent of the spin-orbit coupling and are the reason behind increasing occupation of bismuth 7s orbitals as volume of the unit cell increases. The surface electronic transport in different triple point semi-metallic phases is found to evolve under strain, as the number of Fermi arcs change due to multiple band inversions. Once the second band inversion occurs, further application of tensile strain does not increase the number of triple points and Fermi arcs. However, increasing tensile strain (or decreasing compressive strain) pushes the triple point crossing to higher momenta, making them more effective as source of highly mobile electrons. These observations make a pathway to tune the bulk as well as surface transport through these semi-metals by application of tensile or compressive strain depending on the unstrained relative band-inversion strength of the material.
format	article
author	Anupam Bhattacharya Vishal Bhardwaj Brajesh K Mani Jayanta K Dutt Ratnamala Chatterjee
author_facet	Anupam Bhattacharya Vishal Bhardwaj Brajesh K Mani Jayanta K Dutt Ratnamala Chatterjee
author_sort	Anupam Bhattacharya
title	Strain-tunable triple point Fermions in diamagnetic rare-earth half-Heusler alloys
title_short	Strain-tunable triple point Fermions in diamagnetic rare-earth half-Heusler alloys
title_full	Strain-tunable triple point Fermions in diamagnetic rare-earth half-Heusler alloys
title_fullStr	Strain-tunable triple point Fermions in diamagnetic rare-earth half-Heusler alloys
title_full_unstemmed	Strain-tunable triple point Fermions in diamagnetic rare-earth half-Heusler alloys
title_sort	strain-tunable triple point fermions in diamagnetic rare-earth half-heusler alloys
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/4589fd4c6b8e4c0db5cedb1ce23dad68
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Strain-tunable triple point Fermions in diamagnetic rare-earth half-Heusler alloys

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