Computational Simulation of the Electronic State Transition in the Ternary Hexagonal Compound BaAgBi

Topological properties in metals or semimetals have sparked tremendous scientific interest in quantum chemistry because of their exotic surface state behavior. The current research focus is still on discovering ideal topological metal material candidates. We propose a ternary compound with a hexagon...

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Autores principales:	Yu Chang, Xin Wang, Sanggyun Na, Weiwei Zhang
Formato:	article
Lenguaje:	EN
Publicado:	Frontiers Media S.A. 2021
Materias:	first-principles calculation electronic band structure topological nodal line DFT ternary hexagonal compound Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/bd698a57c61240df8931d6916f3f6a16
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id	oai:doaj.org-article:bd698a57c61240df8931d6916f3f6a16
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spelling	oai:doaj.org-article:bd698a57c61240df8931d6916f3f6a162021-11-11T05:11:09ZComputational Simulation of the Electronic State Transition in the Ternary Hexagonal Compound BaAgBi2296-264610.3389/fchem.2021.796323https://doaj.org/article/bd698a57c61240df8931d6916f3f6a162021-11-01T00:00:00Zhttps://www.frontiersin.org/articles/10.3389/fchem.2021.796323/fullhttps://doaj.org/toc/2296-2646Topological properties in metals or semimetals have sparked tremendous scientific interest in quantum chemistry because of their exotic surface state behavior. The current research focus is still on discovering ideal topological metal material candidates. We propose a ternary compound with a hexagonal crystal structure, BaAgBi, which was discovered to exhibit two Weyl nodal ring states around the Fermi energy level without the spin–orbit coupling (SOC) effect using theoretical calculations. When the SOC effect is considered, the topological phases transform into two Dirac nodal line states, and their locations also shift from the Weyl nodal rings. The surface states of both the Weyl nodal ring and Dirac nodal lines were calculated on the (001) surface projection using a tight-binding Hamiltonian, and clear drumhead states were observed, with large spatial distribution areas and wide energy variation ranges. These topological features in BaAgBi can be very beneficial for experimental detection, inspiring further experimental investigation.Yu ChangXin WangSanggyun NaWeiwei ZhangFrontiers Media S.A.articlefirst-principles calculationelectronic band structuretopological nodal lineDFTternary hexagonal compoundChemistryQD1-999ENFrontiers in Chemistry, Vol 9 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	first-principles calculation electronic band structure topological nodal line DFT ternary hexagonal compound Chemistry QD1-999
spellingShingle	first-principles calculation electronic band structure topological nodal line DFT ternary hexagonal compound Chemistry QD1-999 Yu Chang Xin Wang Sanggyun Na Weiwei Zhang Computational Simulation of the Electronic State Transition in the Ternary Hexagonal Compound BaAgBi
description	Topological properties in metals or semimetals have sparked tremendous scientific interest in quantum chemistry because of their exotic surface state behavior. The current research focus is still on discovering ideal topological metal material candidates. We propose a ternary compound with a hexagonal crystal structure, BaAgBi, which was discovered to exhibit two Weyl nodal ring states around the Fermi energy level without the spin–orbit coupling (SOC) effect using theoretical calculations. When the SOC effect is considered, the topological phases transform into two Dirac nodal line states, and their locations also shift from the Weyl nodal rings. The surface states of both the Weyl nodal ring and Dirac nodal lines were calculated on the (001) surface projection using a tight-binding Hamiltonian, and clear drumhead states were observed, with large spatial distribution areas and wide energy variation ranges. These topological features in BaAgBi can be very beneficial for experimental detection, inspiring further experimental investigation.
format	article
author	Yu Chang Xin Wang Sanggyun Na Weiwei Zhang
author_facet	Yu Chang Xin Wang Sanggyun Na Weiwei Zhang
author_sort	Yu Chang
title	Computational Simulation of the Electronic State Transition in the Ternary Hexagonal Compound BaAgBi
title_short	Computational Simulation of the Electronic State Transition in the Ternary Hexagonal Compound BaAgBi
title_full	Computational Simulation of the Electronic State Transition in the Ternary Hexagonal Compound BaAgBi
title_fullStr	Computational Simulation of the Electronic State Transition in the Ternary Hexagonal Compound BaAgBi
title_full_unstemmed	Computational Simulation of the Electronic State Transition in the Ternary Hexagonal Compound BaAgBi
title_sort	computational simulation of the electronic state transition in the ternary hexagonal compound baagbi
publisher	Frontiers Media S.A.
publishDate	2021
url	https://doaj.org/article/bd698a57c61240df8931d6916f3f6a16
work_keys_str_mv	AT yuchang computationalsimulationoftheelectronicstatetransitionintheternaryhexagonalcompoundbaagbi AT xinwang computationalsimulationoftheelectronicstatetransitionintheternaryhexagonalcompoundbaagbi AT sanggyunna computationalsimulationoftheelectronicstatetransitionintheternaryhexagonalcompoundbaagbi AT weiweizhang computationalsimulationoftheelectronicstatetransitionintheternaryhexagonalcompoundbaagbi
_version_	1718439621856067584

Computational Simulation of the Electronic State Transition in the Ternary Hexagonal Compound BaAgBi

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