All-t2g Electronic Orbital Reconstruction of Monoclinic MoO2 Battery Material
Keyword(s):
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.
2020 ◽
2014 ◽
Vol 895
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pp. 420-423
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2008 ◽
Vol 63
(1)
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pp. 1-9
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Keyword(s):
2011 ◽
Vol 02
(09)
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pp. 934-943
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Keyword(s):