All-<i>t</i><sub>2g</sub> Electronic Orbital Reconstruction of Monoclinic MoO<sub>2</sub> Battery Material
Motivated by experiments, we undertake an investigation of electronic structure reconstruction and its link to electrodynamic responses of monoclinic MoO<inline-formula><math display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub&...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2020-08-01
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| Series: | Applied Sciences |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2076-3417/10/17/5730 |
| Summary: | Motivated by experiments, we undertake an investigation of electronic structure reconstruction and its link to electrodynamic responses of monoclinic MoO<inline-formula><math display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula>. Using a combination of LDA band structure with DMFT for the subspace defined by the physically most relevant Mo <inline-formula><math display="inline"><semantics><mrow><mn>4</mn><mi>d</mi></mrow></semantics></math></inline-formula>-bands, we unearth the importance of multi-orbital electron interactions to MoO<inline-formula><math display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula> 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<inline-formula><math display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula> battery material. Therein, we underline the importance of the dielectric function and optical conductivity in the characterisation of existing and candidate battery materials. |
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| ISSN: | 2076-3417 |