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Microscopic description of localization-delocalization transitions in BaFe2S3

Craco, L. and Leoni, S. ORCID: 2018. Microscopic description of localization-delocalization transitions in BaFe2S3. Physical Review B 98 (19) , -. 10.1103/PhysRevB.98.195107

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We present a microscopic description of electronic reconstruction in BaFe2S3, a system which undergoes a pressure-induced insulator-metal transition followed by a superconducting phase at 24 K. We stress the importance of multiorbital electron-electron interactions for a consistent understanding of its intrinsic Mott-insulating and pressurized, orbital-selective metallic normal states. We explain the first-order nature of the Mott transition, showing that it is driven by dynamical spectral weight transfer in response to changes in the on-site Coulomb interaction to bandwidth ratio. As a by-product of this analysis, we unearth how dynamical correlations underpin spectroscopy and resistivity responses, in good agreement with experiment. Upon electron/hole doping, carrier localization is found to persist because the chemical potential lies in a gap structure with vanishing states near the Fermi energy. We detail the implications of our microscopic analysis for the underlying physics which emerges in the normal state of a compressed BaFe2S3 superconductor.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Advanced Research Computing @ Cardiff (ARCCA)
Publisher: American Physical Society
ISSN: 2469-9950
Date of First Compliant Deposit: 13 November 2018
Date of Acceptance: 23 October 2018
Last Modified: 17 Nov 2023 23:47

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