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• W2011585554 abstract "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 $text{LDA}+U$, but also hybrid approaches such as B3LYP and B1. The recent B1-WC hybrid functional of Bilc et al. [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 $text{DFT}+U$ 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." @default.
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• W2011585554 date "2009-01-06" @default.
• W2011585554 modified "2023-10-10" @default.
• W2011585554 title "Hybrid functional study of prototypical multiferroic bismuth ferrite" @default.
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• W2011585554 doi "https://doi.org/10.1103/physrevb.79.014403" @default.
• W2011585554 hasPublicationYear "2009" @default.
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