Cardiff University | Prifysgol Caerdydd ORCA
Online Research @ Cardiff 
WelshClear Cookie - decide language by browser settings

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

[thumbnail of applsci-10-05730.pdf]
Preview
PDF - Published Version
Available under License Creative Commons Attribution.

Download (729kB) | Preview

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

Citation Data

Cited 1 time in Scopus. View in Scopus. Powered By Scopus® Data

Actions (repository staff only)

Edit Item Edit Item

Downloads

Downloads per month over past year

View more statistics