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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.
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.
Keywords
Correlated Materials; Battery Materials; DMFT; DFT; MoO2
Subject
Physical Sciences, Condensed Matter Physics
Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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