First-principles Landau-like potential for BiFeO${}_3$ and related materials

Abstract

In this work we introduce the simplest, lowest-order Landau-like potential for BiFeO${}_3$ and La-doped BiFeO${}_3$ as an expansion around the paraelectric cubic phase in powers of polarization, FeO${}_6$ octahedral rotations and strains. We present an analytical approach for computing the model parameters from density functional theory. We illustrate our approach by computing the potentials for BiFeO${}_3$ and La${}_{0.25}$Bi${}_{0.75}$FeO${}_3$ and show that, overall, we are able to capture the first-principles results accurately. The computed models allow us to identify and explain the main interactions controlling the relative stability of the competing low-energy phases of these compounds.

arXiv comment12 pages, 6 figures

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Cited by in corpus (1)

• A coupled magneto-structural continuum model for multiferroic ${\mathrm{BiFeO}}_3$