2004/07/26 by J. B. Neaton, Jeffrey B. Neaton, Claude Ederer +7 · 1,433 citations
Chemistry · Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Antiferromagnetism #Chemistry #Condensed matter physics #Crystallography #Density functional theory #Ferroelectric and Piezoelectric Materials #Ferroelectricity #Ground state #Materials science #Multiferroics #Multiferroics and related materials #Physical chemistry #Physics #Polarization (electrochemistry) #Quantum mechanics #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.1103/physrevb.71.014113
published in Physical Review B 71(1) (American Physical Society) · (9 pages, 5 figures, 5 tables)
arxiv created 2004/07/26 · openalex publication_date 2005/01/26 · arxiv updated 2009/12/01 · openalex created_date 2020/05/13 · openalex updated_date 2026/08/08
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\phantom\rule0.3em0ex\ensuremathμC∕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.