Emergent electronic structure of CaFe2As2

Abstract CaFe2As2 exhibits collapsed tetragonal (cT) structure and varied exotic behaviour under pressure at low temperatures that led to debate on linking the structural changes to its exceptional electronic properties like superconductivity, magnetism, etc. Here, we investigate the electronic stru...

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Autores principales:	Khadiza Ali, Kalobaran Maiti
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/29ea019d6af440c892e760f19a0c97a2
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id	oai:doaj.org-article:29ea019d6af440c892e760f19a0c97a2
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spelling	oai:doaj.org-article:29ea019d6af440c892e760f19a0c97a22021-12-02T15:06:12ZEmergent electronic structure of CaFe2As210.1038/s41598-017-06591-42045-2322https://doaj.org/article/29ea019d6af440c892e760f19a0c97a22017-07-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-06591-4https://doaj.org/toc/2045-2322Abstract CaFe2As2 exhibits collapsed tetragonal (cT) structure and varied exotic behaviour under pressure at low temperatures that led to debate on linking the structural changes to its exceptional electronic properties like superconductivity, magnetism, etc. Here, we investigate the electronic structure of CaFe2As2 forming in different structures employing density functional theory. The results indicate that the stability of the cT phase under pressure arises from the enhancement in hybridization induced effects and shift of the energy bands towards lower energies. The Fermi surface centered around Γ point gradually vanishes with the increase in pressure. Consequently, the nesting between the hole and electron Fermi surfaces associated to the spin density wave state disappears indicating a pathway to achieve the proximity to quantum fluctuations. The magnetic moment at the Fe sites diminishes in the cT phase consistent with the magnetic susceptibility results. Notably, the hybridization of Ca 4s states (Ca-layer may be treated as a charge reservoir layer akin to those in cuprate superconductors) is significantly enhanced in the cT phase revealing its relevance in its interesting electronic properties.Khadiza AliKalobaran MaitiNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-17 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Khadiza Ali Kalobaran Maiti Emergent electronic structure of CaFe2As2
description	Abstract CaFe2As2 exhibits collapsed tetragonal (cT) structure and varied exotic behaviour under pressure at low temperatures that led to debate on linking the structural changes to its exceptional electronic properties like superconductivity, magnetism, etc. Here, we investigate the electronic structure of CaFe2As2 forming in different structures employing density functional theory. The results indicate that the stability of the cT phase under pressure arises from the enhancement in hybridization induced effects and shift of the energy bands towards lower energies. The Fermi surface centered around Γ point gradually vanishes with the increase in pressure. Consequently, the nesting between the hole and electron Fermi surfaces associated to the spin density wave state disappears indicating a pathway to achieve the proximity to quantum fluctuations. The magnetic moment at the Fe sites diminishes in the cT phase consistent with the magnetic susceptibility results. Notably, the hybridization of Ca 4s states (Ca-layer may be treated as a charge reservoir layer akin to those in cuprate superconductors) is significantly enhanced in the cT phase revealing its relevance in its interesting electronic properties.
format	article
author	Khadiza Ali Kalobaran Maiti
author_facet	Khadiza Ali Kalobaran Maiti
author_sort	Khadiza Ali
title	Emergent electronic structure of CaFe2As2
title_short	Emergent electronic structure of CaFe2As2
title_full	Emergent electronic structure of CaFe2As2
title_fullStr	Emergent electronic structure of CaFe2As2
title_full_unstemmed	Emergent electronic structure of CaFe2As2
title_sort	emergent electronic structure of cafe2as2
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/29ea019d6af440c892e760f19a0c97a2
work_keys_str_mv	AT khadizaali emergentelectronicstructureofcafe2as2 AT kalobaranmaiti emergentelectronicstructureofcafe2as2
_version_	1718388567876567040

Emergent electronic structure of CaFe2As2

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