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All-t2g Electronic Orbital Reconstruction of Monoclinic MoO2 Battery Material

by 1,2,* and 3,*
Instituto de Física, Universidade Federal de Mato Grosso, Cuiabá 78060-900, MT, Brazil
Leibniz Institute for Solid State and Materials Research Dresden, Helmholtzstr. 20, D-01069 Dresden, Germany
School of Chemistry, Cardiff University, Cardiff CF10 3AT, UK
Authors to whom correspondence should be addressed.
Appl. Sci. 2020, 10(17), 5730;
Received: 2 July 2020 / Revised: 12 August 2020 / Accepted: 15 August 2020 / Published: 19 August 2020
Motivated by experiments, we undertake an investigation of electronic structure reconstruction and its link to electrodynamic responses of monoclinic MoO2. Using a combination of LDA band structure with DMFT for the subspace defined by the physically most relevant Mo 4d-bands, we unearth the importance of multi-orbital electron interactions to MoO2 parent compound. Supported by a microscopic description of quantum capacity we identify the implications of many-particle orbital reconstruction to understanding and evaluating voltage-capacity profiles intrinsic to MoO2 battery material. Therein, we underline the importance of the dielectric function and optical conductivity in the characterisation of existing and candidate battery materials. View Full-Text
Keywords: correlated materials; battery materials; DMFT correlated materials; battery materials; DMFT
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MDPI and ACS Style

Craco, L.; Leoni, S. All-t2g Electronic Orbital Reconstruction of Monoclinic MoO2 Battery Material. Appl. Sci. 2020, 10, 5730.

AMA Style

Craco L, Leoni S. All-t2g Electronic Orbital Reconstruction of Monoclinic MoO2 Battery Material. Applied Sciences. 2020; 10(17):5730.

Chicago/Turabian Style

Craco, Luis, and Stefano Leoni. 2020. "All-t2g Electronic Orbital Reconstruction of Monoclinic MoO2 Battery Material" Applied Sciences 10, no. 17: 5730.

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