[en] bismuth compounds ; density functional theory ; energy gap ; exchange interactions (electron) ; ferrites ; lattice constants ; magnetic moments ; multiferroics
[en] We report a systematic comparison of various exchange-correlation functionals for the prediction of the structural, magnetic, electronic, and dynamical (phonons and Born effective charge tensors) properties of bismuth ferrite, a prototypical multiferroic compound. We have not only considered the usual approximations to density-functional theory such as the local-density approximation (LDA), generalized (GGA), and LDA+U, but also hybrid approaches such as B3LYP and B1. The recent B1-WC hybrid functional of Bilc [Phys. Rev. B 77, 165107 (2008)], with the GGA functional of Wu and Cohen and an exact exchange mixing parameter of 0.16, provides very good overall agreement with experiments and can be considered as a valuable alternative to LDA, GGA, and DFT+U for the study of bismuth ferrite. This does not only allow a reliable interpretation of the physical properties of this specific compound but also opens perspectives for further and more predictive first-principles investigations of multiferroic materials.