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

Craco, L., Faria, J. L. B. and Leoni, Stefano 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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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)
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: 17 May 2018 13:16

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