First-principles study of spontaneous polarization in multiferroic BiFeO 3
By Jeffrey B. Neaton, C. Ederer, Umesh V. Waghmare, N. Spaldin, K. Rabe. 2004
1,111 citations recorded by the source corpus.
The ground-state structural and electronic properties of ferroelectric BiFeO 3 are calculated using density functional theory within the local spin-density approximation sLSDAd 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 m C/c m 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.
Subfields: Condensed Matter Physics, Electronic, Optical and Magnetic Materials, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/99acdfa8f953f4a9bdebb028f1c614a6b7dad38d
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In Condensed Matter Physics
In Electronic, Optical and Magnetic Materials
In Materials Chemistry
Citations in the corpus
- Physical aspects of ferroelectric semiconductors for photovoltaic solar energy conversion (2016, background): “For example, ferroelectricity in BiFeO3 originates from the dynamic O p–Bi p hybridization (Neaton et al., 2005; Clark and Robertson, 2007; Lines and Glass, 2001).”