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&...
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| Format: | Article |
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MDPI AG
2020-08-01
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| Series: | Applied Sciences |
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| Online Access: | https://www.mdpi.com/2076-3417/10/17/5730 |
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| author | Luis Craco Stefano Leoni |
| author_facet | Luis Craco Stefano Leoni |
| author_sort | Luis Craco |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-03-10T17:13:03Z |
| format | Article |
| id | doaj.art-442ff7860b4e4167846f6b2248be0252 |
| institution | Directory Open Access Journal |
| issn | 2076-3417 |
| language | English |
| last_indexed | 2024-03-10T17:13:03Z |
| publishDate | 2020-08-01 |
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| record_format | Article |
| series | Applied Sciences |
| spelling | doaj.art-442ff7860b4e4167846f6b2248be02522023-11-20T10:34:55ZengMDPI AGApplied Sciences2076-34172020-08-011017573010.3390/app10175730All-<i>t</i><sub>2g</sub> Electronic Orbital Reconstruction of Monoclinic MoO<sub>2</sub> Battery MaterialLuis Craco0Stefano Leoni1Instituto de Física, Universidade Federal de Mato Grosso, Cuiabá 78060-900, MT, BrazilSchool of Chemistry, Cardiff University, Cardiff CF10 3AT, UKMotivated 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.https://www.mdpi.com/2076-3417/10/17/5730correlated materialsbattery materialsDMFT |
| spellingShingle | Luis Craco Stefano Leoni All-<i>t</i><sub>2g</sub> Electronic Orbital Reconstruction of Monoclinic MoO<sub>2</sub> Battery Material Applied Sciences correlated materials battery materials DMFT |
| title | All-<i>t</i><sub>2g</sub> Electronic Orbital Reconstruction of Monoclinic MoO<sub>2</sub> Battery Material |
| title_full | All-<i>t</i><sub>2g</sub> Electronic Orbital Reconstruction of Monoclinic MoO<sub>2</sub> Battery Material |
| title_fullStr | All-<i>t</i><sub>2g</sub> Electronic Orbital Reconstruction of Monoclinic MoO<sub>2</sub> Battery Material |
| title_full_unstemmed | All-<i>t</i><sub>2g</sub> Electronic Orbital Reconstruction of Monoclinic MoO<sub>2</sub> Battery Material |
| title_short | All-<i>t</i><sub>2g</sub> Electronic Orbital Reconstruction of Monoclinic MoO<sub>2</sub> Battery Material |
| title_sort | all i t i sub 2g sub electronic orbital reconstruction of monoclinic moo sub 2 sub battery material |
| topic | correlated materials battery materials DMFT |
| url | https://www.mdpi.com/2076-3417/10/17/5730 |
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