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Mott and pseudogap localization in pressurized NbO2

Craco, L. and Leoni, S. 2020. Mott and pseudogap localization in pressurized NbO2. Physical Review B 102 (4) , 045142. 10.1103/PhysRevB.102.045142

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Abstract

We present a detailed study of correlation-induced electronic reconstruction in baddeleyite-type NbO2, a distorted ZrO2-type structure that is found at pressures above 8.0 GPa. Based on density-functional plus dynamical mean-field theory (DFT+DMFT), we stress the importance of multiorbital Coulomb interactions in concert with first-principles band-structure calculations for a consistent understanding of emergent Mottness and pseudogap behavior in pressurized NbO2 and related d1 systems. After a proper treatment of multiorbital electron-electron interactions, we find a nearly universal Mott behavior for the peak position of the lower Hubbard band that is independent of crystal- and band-structure details. We explain the nature of the metal-pseudogap-insulator transition to be seen in experiment, showing a first-order transition between two metallic states: a correlated metal and a pseudogap state with a deep density of states at the Fermi level. This emergent pseudogap phenomena is expected to play a central role toward quantum criticality in pressurized NbO2.

Item Type: Article
Date Type: Published Online
Status: Published
Schools: Chemistry
Publisher: American Physical Society
ISSN: 2469-9950
Date of First Compliant Deposit: 20 August 2020
Date of Acceptance: 14 July 2020
Last Modified: 21 Aug 2020 12:45
URI: http://orca.cardiff.ac.uk/id/eprint/134302

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