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: | Professional Services > Advanced Research Computing @ Cardiff (ARCCA) Schools > 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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