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Microscopic description of insulator-metal transition in high-pressure oxygen

Craco, Luis, Laad, Mukul S. and Leoni, Stefano 2017. Microscopic description of insulator-metal transition in high-pressure oxygen. Scientific Reports 7 , 2632. 10.1038/s41598-017-02730-z

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Unusual metallic states involving breakdown of the standard Fermi-liquid picture of long-lived quasiparticles in well-defined band states emerge at low temperatures near correlation-driven Mott transitions. Prominent examples are ill-understood metallic states in d- and f-band compounds near Mott-like transitions. Finding of superconductivity in solid O2 on the border of an insulator-metal transition at high pressures close to 96 GPa is thus truly remarkable. Neither the insulator-metal transition nor superconductivity are understood satisfactorily. Here, we undertake a first step in this direction by focussing on the pressure-driven insulator-metal transition using a combination of first-principles density-functional and many-body calculations. We report a striking result: the finding of an orbital-selective Mott transition in a pure p-band elemental system. We apply our theory to understand extant structural and transport data across the transition, and make a specific two-fluid prediction that is open to future test. Based thereupon, we propose a novel scenario where soft multiband modes built from microscopically coexisting itinerant and localized electronic states are natural candidates for the pairing glue in pressurized O2.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Advanced Research Computing @ Cardiff (ARCCA)
Subjects: Q Science > QD Chemistry
Publisher: Nature Publishing Group
ISSN: 2045-2322
Funders: EPSRC
Date of First Compliant Deposit: 6 June 2017
Date of Acceptance: 19 April 2017
Last Modified: 16 Sep 2020 10:00

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