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

Craco, Luis, Laad, Mukul S. and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 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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Abstract

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) Chemistry
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:	06 May 2023 00:15
URI:	https://orca.cardiff.ac.uk/id/eprint/101187

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