First-principles based Landau-Devonshire potential for BiFeO${}_3$

Abstract

The work describes a first-principles-based computational strategy for studying structural phase transitions, and in particular, for determination of the so-called Landau-Devonshire potential - the classical zero-temperature limit of the Gibbs energy, expanded in terms of order parameters. It exploits the configuration space attached to the eigenvectors of the modes frozen in the ground state, rather than the space spanned by the unstable modes of the high-symmetry phase, as done usually. This allows us to carefully probe the part of the energy surface in the vicinity of the ground state, which is most relevant for the properties of the ordered phase. We apply this procedure to BiFeO${}_3$ and perform ab-initio calculations in order to determine potential energy contributions associated with strain, polarization and oxygen octahedra tilt degrees of freedom, compatible with its two-formula unit cell periodic boundary conditions.

5 pages, 2 figures

References in corpus (6)

• First-principles study of spontaneous polarization in multiferroic BiFeO${}_3$
• Phase transitions in BaTiO${}_3$ from first principles
• The ferroelectric-paraelectric phase transition in BiFeO3: crystal structure of the orthorhombic beta-phase
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Cited by in corpus (6)

• On the magnetoelastic and magnetoelectric couplings across the antiferromagnetic transition in multiferroic BiFeO3
• Optimized methodology for the calculation of electrostriction from first-principles
• Zig-zag charged domain walls in ferroelectric PbTiO${}_3$
• First-principles Landau-like potential for BiFeO${}_3$ and related materials
• Stability and low-energy orientations of interphase boundaries in multiaxial ferroelectrics: Phase-field simulations
• A coupled magneto-structural continuum model for multiferroic ${\mathrm{BiFeO}}_3$