Na$_x$CoO$_2$ in the x -> 0 Regime: Coupling of Structure and Correlation effects
| dc.creator | Lee, K. -W. | |
| dc.creator | Pickett, W. E. | |
| dc.date | 2005-05-24 | |
| dc.date.accessioned | 2026-07-07T03:05:20Z | |
| dc.date.available | 2026-07-07T03:05:20Z | |
| dc.description | The study of the strength of correlations in Na$_x$CoO$_2$ is extended to the x=0 end of the phase diagram where Mott insulating behavior has been widely anticipated. Inclusion of correlation as modeled by the LDA+U approach leads to a Mott transition in the $a_g$ subband if U is no less than U$_c$=2.5 eV. Thus U smaller than U$_c$ is required to model the metallic, nonmagnetic CoO$_2$ compound reported by Tarascon and coworkers. The orbital-selective Mott transition of the $a_g$ state, which is essentially degenerate with the $e'_{g}$ states, occurs because of the slightly wider bandwidth of the $a_g$ bands. The metal-insulator transition is found to be strongly coupled to the Co-O bond length, due to associated changes in the $t_{2g}$ bandwidth, but the largest effects occur only at a reduced oxygen height that lies below the equilibrium position. | |
| dc.description | 8 pages with 9 embedded figures | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0505606 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0505606 | |
| dc.identifier | Phys. Rev. B 72, 115110 (2005) | |
| dc.identifier | doi:10.1103/PhysRevB.72.115110 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/26410 | |
| dc.subject | Strongly Correlated Electrons | |
| dc.subject | Superconductivity | |
| dc.title | Na$_x$CoO$_2$ in the x -> 0 Regime: Coupling of Structure and Correlation effects | |
| dc.type | text |