Preprint Article Version 1 This version is not peer-reviewed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)

How to cite: Craco, L.; Leoni, S. All-$t_{2g}$ Electronic Orbital Reconstruction of Monoclinic MoO$_2$ Battery Material. Preprints 2020, 2020070074 (doi: 10.20944/preprints202007.0074.v1). Craco, L.; Leoni, S. All-$t_{2g}$ Electronic Orbital Reconstruction of Monoclinic MoO$_2$ Battery Material. Preprints 2020, 2020070074 (doi: 10.20944/preprints202007.0074.v1).

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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