Origin of magnetoelectric behavior in BiFeO$_3$
| dc.creator | Ravindran, P. | |
| dc.creator | Vidya, R. | |
| dc.creator | Kjekshus, A. | |
| dc.creator | Fjellvåg, H. | |
| dc.creator | Eriksson, O. | |
| dc.date | 2007-05-03 | |
| dc.date.accessioned | 2026-07-07T07:59:18Z | |
| dc.date.available | 2026-07-07T07:59:18Z | |
| dc.description | The magnetoelectric behavior of BiFeO$_3$ has been explored on the basis of accurate density functional calculations. The structural, electronic, magnetic, and ferroelectric properties of BiFeO$_3$ are predicted correctly without including strong correlation effect in the calculation. Moreover, the experimentally-observed elongation of cubic perovskite-like lattice along the [111] direction is correctly reproduced. At high pressure we predicted a pressure-induced structural transition and the total energy calculations at expanded lattice show two lower energy ferroelectric phases, closer in energy to the ground state phase. Band-structure calculations show that BiFeO$_3$ will be an insulator in A- and G-type antiferromagnetic phases and a metal in other magnetic configurations. Chemical bonding in BiFeO$_3$ has been analyzed using various tools and electron localization function analysis shows that stereochemically active lone-pair electrons at the Bi sites are responsible for displacements of the Bi atoms from the centro-symmetric to the noncentrosymmetric structure and hence the ferroelectricity. A large ferroelectric polarization (88.7 $μ$C/cm$^{2}$) is predicted in accordance with recent experimental findings. The net polarization is found to mainly ($>$ 98%) originate from Bi atoms. Moreover the large scatter in experimentally reported polarization values is due to the large anisotropy in the spontaneous polarization. | |
| dc.description | 19 pages, 12 figures, 4 tables | |
| dc.identifier | https://arxiv.org/abs/0705.0460 | |
| dc.identifier | http://arxiv.org/abs/0705.0460 | |
| dc.identifier | Physical Review B 74, 224412 (2006) | |
| dc.identifier | doi:10.1103/PhysRevB.74.224412 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/128319 | |
| dc.subject | Materials Science | |
| dc.subject | Other Condensed Matter | |
| dc.title | Origin of magnetoelectric behavior in BiFeO$_3$ | |
| dc.type | text |