Study of the volume and spin collapse in orthoferrite LuFeO_3 using LDA+U
| dc.creator | Adams, Donat J. | |
| dc.creator | Amadon, Bernard | |
| dc.date | 2009-04-29 | |
| dc.date.accessioned | 2026-07-07T13:09:55Z | |
| dc.date.available | 2026-07-07T13:09:55Z | |
| dc.description | Rare earth (R) orthoferrites RFeO_3 exhibit large volume transitions associated with a spin collapse. We present here ab initio calculations on LuFeO_3. We show that taking into account the strong correlation among the Fe-3d electrons is necessary. Indeed, with the LDA+U method in the Projector Augmented Wave (PAW), we are able to describe the isostructural phase transition at 50 GPa, as well as a volume discontinuity of 6.0% at the transition and the considerable reduction of the magnetic moment on the Fe ions. We further investigate the effect of the variation of U and J and find a linear dependence of the transition pressure on these parameters. We give an interpretation for the non-intuitive effect of J. This emphasizes the need for a correct determination of these parameters especially when the LDA+U is applied to systems (e.g in geophysical investigations) where the transition pressure is a priori unknown. | |
| dc.identifier | https://arxiv.org/abs/0904.4582 | |
| dc.identifier | http://arxiv.org/abs/0904.4582 | |
| dc.identifier | Phys. Rev. B 79, 115114 (2009) | |
| dc.identifier | doi:10.1103/PhysRevB.79.115114 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/228902 | |
| dc.subject | Strongly Correlated Electrons | |
| dc.title | Study of the volume and spin collapse in orthoferrite LuFeO_3 using LDA+U | |
| dc.type | text |