NiO - from first principles
| dc.creator | Radwanski, R. J. | |
| dc.creator | Ropka, Z. | |
| dc.date | 2006-06-23 | |
| dc.date.accessioned | 2026-07-07T10:08:16Z | |
| dc.date.available | 2026-07-07T10:08:16Z | |
| dc.description | We have calculated from first-principles the octupolar interactions of the Ni2+ ion in NiO, which gives the theoretical basis for the ionic description of properties of NiO with fully localized strongly-correlated eight d electrons. A failure of the up-now first principles ionic calculations for NiO was largely due to too small values taken for the octupolar moment of the transition-metal atom, largely generated by too small value for <r_d^4>. Our many-electron crystal-field based approach enables successful calculations of the electronic structure and magnetic properties both in the paramagnetic and in magnetically-ordered state as well as zero-temperature properties and thermodynamics. | |
| dc.description | 4 pages, 3 figures embedded | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0606604 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0606604 | |
| dc.identifier | Acta Physica 1 (2006) 26 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/170938 | |
| dc.subject | Strongly Correlated Electrons | |
| dc.title | NiO - from first principles | |
| dc.type | text |