Electronic reconstruction of hexagonal FeS: a view from density functional dynamical mean-field theory

Craco, L., Faria, J. L. B. and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 2017. Electronic reconstruction of hexagonal FeS: a view from density functional dynamical mean-field theory. Materials Research Express 4 (3) , 036303. 10.1088/2053-1591/aa6296

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Abstract

We present a detailed study of correlation- and pressure-induced electronic reconstruction in hexagonal iron monosulfide, a system which is widely found in meteorites and one of the components of Earth's core. Based on a perusal of experimental data, we stress the importance of multi-orbital electron-electron interactions in concert with first-principles band structure calculations for a consistent understanding of its intrinsic Mott–Hubbard insulating state. We explain the anomalous nature of pressure-induced insulator-metal-insulator transition seen in experiment, showing that it is driven by dynamical spectral weight transfer in response to changes in the crystal-field splittings under pressure. As a byproduct of this analysis, we confirm that the electronic transitions observed in pristine FeS at moderated pressures are triggered by changes in the spin state which causes orbital-selective Kondo quasiparticle electronic reconstruction at low energies.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Advanced Research Computing @ Cardiff (ARCCA) Chemistry
Publisher:	IOP Publishing
ISSN:	2053-1591
Funders:	Engineering and Physical Sciences Research Council
Date of First Compliant Deposit:	16 March 2017
Date of Acceptance:	23 February 2017
Last Modified:	05 May 2023 07:22
URI:	https://orca.cardiff.ac.uk/id/eprint/99109

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