Orbital ordering in the ferromagnetic insulator Cs$_2$AgF$_4$ from first principles
| dc.creator | Wu, Hua | |
| dc.creator | Khomskii, D. I. | |
| dc.date | 2007-06-22 | |
| dc.date | 2007-08-28 | |
| dc.date.accessioned | 2026-07-07T08:37:29Z | |
| dc.date.available | 2026-07-07T08:37:29Z | |
| dc.description | We found, using density-functional theory calculations within the generalized gradient approximation, that Cs$_2$AgF$_4$ is stabilized in the insulating orthorhombic phase rather than in the metallic tetragonal phase. The lattice distortion present in the orthorhombic phase corresponds to the $x^2-z^2$/$y^2-z^2$ hole-orbital ordering of the Ag$^{2+}$ $4d^9$ ions, and this orbital ordering leads to the observed ferromagnetism, as confirmed by the present total-energy calculations. This picture holds in the presence of moderate 4d-electron correlation. The results are compared with the picture of ferromagnetism based on the metallic tetragonal phase. | |
| dc.description | 5 pages, 4 figures, 1 table; a few energy/moment entries in Table I are corrected due to a proper treatment of the Ag 4s semicore state | |
| dc.identifier | https://arxiv.org/abs/0706.3413 | |
| dc.identifier | http://arxiv.org/abs/0706.3413 | |
| dc.identifier | Phys. Rev. B 76, 155115 (2007) | |
| dc.identifier | doi:10.1103/PhysRevB.76.155115 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/140416 | |
| dc.subject | Materials Science | |
| dc.subject | Strongly Correlated Electrons | |
| dc.title | Orbital ordering in the ferromagnetic insulator Cs$_2$AgF$_4$ from first principles | |
| dc.type | text |