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: | Schools > Chemistry Professional Services > 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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