First-principles calculations of the magnetism of Fe$_2$O$_2$H$_2$
| dc.creator | Stolbov, Sergey | |
| dc.creator | Klemm, Richard A. | |
| dc.creator | Rahman, Talat S. | |
| dc.date | 2005-01-09 | |
| dc.date.accessioned | 2026-07-07T03:03:07Z | |
| dc.date.available | 2026-07-07T03:03:07Z | |
| dc.description | By expanding the wave function in plane waves, we use the pseudopotential method of density functional theory within the generalized gradient approximation to calculate the effective magnetic coupling energies of the S=5/2 spins in the Fe2 dimer, approximated as Fe$_2$O$_2$H$_2$. Setting the Fe-O bond length at the value corresponding to the minimum total energy, we find the difference in antiferromagnetic and ferromagnetic exchange energies as a function of the Fe-O-Fe bond angle $θ$. The effective interaction is antiferromagnetic for 63$^{\circ}<θ<105^{\circ}$, and is ferromagnetic otherwise. Full potential augmented plane wave calculations were also performed at $θ=100,105^{\circ}$, confirming these results, and providing information relevant to the local anisotropy of the spin interactions. | |
| dc.description | 4 pages, 2 figures, 5 tables | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0501178 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0501178 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/25640 | |
| dc.subject | Mesoscale and Nanoscale Physics | |
| dc.subject | Materials Science | |
| dc.title | First-principles calculations of the magnetism of Fe$_2$O$_2$H$_2$ | |
| dc.type | text |