Obvious Surface States Connecting to the Projected Triple Points in NaCl’s Phonon Dispersion

With the development of computer technology and theoretical chemistry, the speed and accuracy of first-principles calculations have significantly improved. Using first-principles calculations to predict new topological materials is a hot research topic in theoretical and computational chemistry. In...

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Autores principales:	Li Zhang, Fang Fang, Lixin Cheng, Huiming Lin, Kai Wang
Formato:	article
Lenguaje:	EN
Publicado:	Frontiers Media S.A. 2021
Materias:	DFT first-principles calculations phonon dispersion surface state NaCl Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/8b523bb64c55430682e687b79d0559c4
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id	oai:doaj.org-article:8b523bb64c55430682e687b79d0559c4
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spelling	oai:doaj.org-article:8b523bb64c55430682e687b79d0559c42021-11-15T06:58:13ZObvious Surface States Connecting to the Projected Triple Points in NaCl’s Phonon Dispersion2296-264610.3389/fchem.2021.789522https://doaj.org/article/8b523bb64c55430682e687b79d0559c42021-11-01T00:00:00Zhttps://www.frontiersin.org/articles/10.3389/fchem.2021.789522/fullhttps://doaj.org/toc/2296-2646With the development of computer technology and theoretical chemistry, the speed and accuracy of first-principles calculations have significantly improved. Using first-principles calculations to predict new topological materials is a hot research topic in theoretical and computational chemistry. In this work, we focus on a well-known material, sodium chloride (NaCl), and propose that the triple point (TP), quadratic contact triple point (QCTP), linear and quadratic nodal lines can be found in the phonon dispersion of NaCl with Fm3¯ m type structure. More importantly, we propose that the clear surface states connected to the projected TP and QCTP are visible on the (001) surface. It is hoped that further experimental investigation and verification for these properties as mentioned above.Li ZhangFang FangLixin ChengHuiming LinKai WangFrontiers Media S.A.articleDFTfirst-principles calculationsphonon dispersionsurface stateNaClChemistryQD1-999ENFrontiers in Chemistry, Vol 9 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	DFT first-principles calculations phonon dispersion surface state NaCl Chemistry QD1-999
spellingShingle	DFT first-principles calculations phonon dispersion surface state NaCl Chemistry QD1-999 Li Zhang Fang Fang Lixin Cheng Huiming Lin Kai Wang Obvious Surface States Connecting to the Projected Triple Points in NaCl’s Phonon Dispersion
description	With the development of computer technology and theoretical chemistry, the speed and accuracy of first-principles calculations have significantly improved. Using first-principles calculations to predict new topological materials is a hot research topic in theoretical and computational chemistry. In this work, we focus on a well-known material, sodium chloride (NaCl), and propose that the triple point (TP), quadratic contact triple point (QCTP), linear and quadratic nodal lines can be found in the phonon dispersion of NaCl with Fm3¯ m type structure. More importantly, we propose that the clear surface states connected to the projected TP and QCTP are visible on the (001) surface. It is hoped that further experimental investigation and verification for these properties as mentioned above.
format	article
author	Li Zhang Fang Fang Lixin Cheng Huiming Lin Kai Wang
author_facet	Li Zhang Fang Fang Lixin Cheng Huiming Lin Kai Wang
author_sort	Li Zhang
title	Obvious Surface States Connecting to the Projected Triple Points in NaCl’s Phonon Dispersion
title_short	Obvious Surface States Connecting to the Projected Triple Points in NaCl’s Phonon Dispersion
title_full	Obvious Surface States Connecting to the Projected Triple Points in NaCl’s Phonon Dispersion
title_fullStr	Obvious Surface States Connecting to the Projected Triple Points in NaCl’s Phonon Dispersion
title_full_unstemmed	Obvious Surface States Connecting to the Projected Triple Points in NaCl’s Phonon Dispersion
title_sort	obvious surface states connecting to the projected triple points in nacl’s phonon dispersion
publisher	Frontiers Media S.A.
publishDate	2021
url	https://doaj.org/article/8b523bb64c55430682e687b79d0559c4
work_keys_str_mv	AT lizhang obvioussurfacestatesconnectingtotheprojectedtriplepointsinnaclsphonondispersion AT fangfang obvioussurfacestatesconnectingtotheprojectedtriplepointsinnaclsphonondispersion AT lixincheng obvioussurfacestatesconnectingtotheprojectedtriplepointsinnaclsphonondispersion AT huiminglin obvioussurfacestatesconnectingtotheprojectedtriplepointsinnaclsphonondispersion AT kaiwang obvioussurfacestatesconnectingtotheprojectedtriplepointsinnaclsphonondispersion
_version_	1718428507534524416

Obvious Surface States Connecting to the Projected Triple Points in NaCl’s Phonon Dispersion

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