First-principles study of spontaneous polarization in multiferroic Bi Fe O 3

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…

• NS
  National Science Foundation
• VU
  Vanderbilt University
• MR
  Materials Research Science and Engineering Center, Harvard University
• OO
  Office of Naval Research

  Award: N00014
• DO
  Division of Materials Research