All-t2g electronic orbital reconstruction of monoclinic MoO2 battery material

Craco, Luis and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 2020. All-t2g electronic orbital reconstruction of monoclinic MoO2 battery material. Applied Sciences 10 (17) , 5730. 10.3390/app10175730

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Abstract

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.

Item Type:	Article
Date Type:	Published Online
Status:	Published
Schools:	Chemistry Advanced Research Computing @ Cardiff (ARCCA)
Publisher:	MDPI
ISSN:	2076-3417
Date of First Compliant Deposit:	20 August 2020
Date of Acceptance:	15 August 2020
Last Modified:	05 May 2023 18:08
URI:	https://orca.cardiff.ac.uk/id/eprint/134306

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