Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

All-$t_{2g}$ Electronic Orbital Reconstruction of Monoclinic MoO$_2$ Battery Material

Version 1 : Received: 3 July 2020 / Approved: 5 July 2020 / Online: 5 July 2020 (12:50:22 CEST)

A peer-reviewed article of this Preprint also exists.

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

Journal reference: Appl. Sci. 2020, 10, 5730
DOI: 10.3390/app10175730

Abstract

Motivated by experiments, we undertake an investigation of electronic structure reconstruction and its link to electrodynamic responses of monoclinic MoO$_2$. 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 MoO$_2$ 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 MoO$_2$ battery material. Therein, we underline the importance of the dielectric function and optical conductivity in the characterisation of existing and candidate battery materials.

Subject Areas

Correlated Materials; Battery Materials; DMFT; DFT; MoO2

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