All-t2g Electronic Orbital Reconstruction of Monoclinic MoO2 Battery Material.

Featured Application: The dielectric function and optical conductivity are used to evaluate voltage-capacity profiles, as their shape is rooted in the multi-orbital nature of the redox process in battery materials. This represents a firm approach to characterise materials for energy storage, and battery materials in particular, and offers a robust predictive framework for novel battery materials, one that can be rapidly matched to measurable quantities. 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 4 d -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. [ABSTRACT FROM AUTHOR]