Theoretical investigation of magnetoelectric behavior in Bi Fe O 3

The magnetoelectric behavior of $\mathrm{Bi}\mathrm{Fe}{\mathrm{O}}_{3}$ has been explored on the basis of accurate density functional calculations. We are able to predict structural, electronic, magnetic, and ferroelectric properties of $\mathrm{Bi}\mathrm{Fe}{\mathrm{O}}_{3}$ correctly without including any strong correlation effect in the calculation. Unlike earlier calculations, the equilibrium structural parameters are found to be in very good agreement with the experimental findings. In particular, the present calculation correctly reproduced experimentally observed elongation of cubic perovskitelike lattice along the [111] direction. At high pressure we predicted a pressure-induced structural transition…