First-principles study of spontaneous polarization in multiferroic BiFeO$_3$

Details First-principles study of spontaneous polarization in multiferroic BiFeO$_3$ First-principles study of spontaneous polarization in multiferroic BiFeO$_3$

2004-07-26

arxiv.org/abs/cond-mat/0407679v1

Phys. Rev. B 71, 014113 (2005)

Physics

Condensed Matter

Materials Science

(9 pages, 5 figures, 5 tables)

Scientific paper

10.1103/PhysRevB.71.014113

The ground-state structural and electronic properties of ferroelectric BiFeO$_3$ are calculated using density functional theory within the local spin-density approximation 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 $\mu$C/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.

Affiliated with

Also associated with

No associations

Rating

First-principles study of spontaneous polarization in multiferroic BiFeO$_3$ does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with First-principles study of spontaneous polarization in multiferroic BiFeO$_3$, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and First-principles study of spontaneous polarization in multiferroic BiFeO$_3$ will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-261359