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Title: First-principles study of spontaneous polarization in multiferroic BiFeO3
Sponsor: National Science Foundation
Author's Homepage:
Keywords: Physics
Issue Date: 2005
Publisher: American Physical Society
Citation: Neaton, J.B., Ederer, C., Waghmare, U.V., Spaldin, N.A., Rabe, K.M. 'First-principles study of spontaneous polarization in multiferroic BiFeO3' in Physical Review B - Condensed Matter and Materials Physics, 71, (1), 2005, pp 014113-1 - 014113-8
Series/Report no.: Physical Review B - Condensed Matter and Materials Physics
Abstract: The ground-state structural and electronic properties of ferroelectric BiFeO3 are calculated using density functional theory within the local spin-density approximation (LSDA) and the 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 μC/cm2 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.
Description: PUBLISHED
Appears in Collections:Physics (Scholarly Publications)

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