First-principles study of spontaneous polarization in multiferroicBiFeO3
Citations Over TimeTop 1% of 2005 papers
Abstract
The ground-state structural and electronic properties of ferroelectric $\mathrm{Bi}\mathrm{Fe}{\mathrm{O}}_{3}$ are calculated using density functional theory within the local spin-density approximation (LSDA) and the $\mathrm{LSDA}+U$ method. The crystal structure is computed to be rhombohedral with space group $R3c$, and the electronic structure is found to be insulating and antiferromagnetic, both in excellent agreement with available experiments. A large ferroelectric polarization of $90--100\phantom{\rule{0.3em}{0ex}}\ensuremath{\mu}\mathrm{C}∕{\mathrm{cm}}^{2}$ is predicted, consistent with the large atomic displacements in the ferroelectric phase and with recent experimental reports, but differing by an order of magnitude from early experiments. One possible explanation is that the latter may have suffered from large leakage currents. However, both past and contemporary measurements are shown to be consistent with the modern theory of polarization, suggesting that the range of reported polarizations may instead correspond to distinct switching paths in structural space. Modern measurements on well-characterized bulk samples are required to confirm this interpretation.
Related Papers
- → Electric polarization reversal and memory in a multiferroic material induced by magnetic fields(2004)2,227 cited
- → Multiferroic BiFeO3films: domain structure and polarization dynamics(2006)220 cited
- → Multiferroic and magnetoelectric nature of GaFeO3, AlFeO3 and related oxides(2012)71 cited
- → Ferroelectricity Down to at Least 2 nm in Multiferroic BiFeO3 Epitaxial Thin Films(2006)60 cited
- → Electronic Band Structures and Phase Transitions of Ferroelectric and Multiferroic Oxides(2012)1 cited