Geometric Ferroelectricity in Fluoro-Perovskites

Abstract

We used first-principles calculations to investigate the existence and origin of the ferroelectric in- stability in the ABF3 fluoro-perovskites. We find that many fluoro-perovskites have a ferroelectric instability in their high symmetry cubic structure, which is of similar amplitude to that commonly found in oxide perovskites. In contrast to the oxides, however, the fluorides have nominal Born effective charges, indicating a different mechanism for the instability. We show that the instability originates from ionic size effects, and is therefore in most cases largely insensitive to pressure and strain, again in contrast to the oxide perovskites. An exception is NaMnF3, where coherent epitaxial strain matching to a substrate with equal in-plane lattice constants destabilizes the bulk Pnma structure leading to a ferroelectric, and indeed multiferroic, ground state with an unusual polarization/strain response.

References in corpus (9)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• First-principles theory of ferroelectric phase transitions for perovskites: The case of BaTiO3
• The physics of dynamical atomic charges: the case of ABO3 compounds
• Lattice dynamics of BaTiO3, PbTiO3 and PbZrO3: a comparative first-principles study
• Strain-induced ferroelectricity in CaTiO${}_3$ from first principles
• Coulomb interaction and ferroelectric instability of BaTiO3
• BaNiF4: an electric field-switchable weak antiferromagnet
• Incipient ferroelectricity in 2.3% tensile-strained CaMnO3 films

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• Incipient geometric lattice instability of cubic fluoroperovskites
• Ferroelectricity and multiferroicity in anti-Ruddlesden-Popper structures
• Anharmonic stabilization of ferrielectricity in CuInP${}_2$Se${}_6$
• Infinite-layer fluoro-nickelates as $d^9$ model materials
• First-Principles study of vibrational and non-collinear magnetic properties of the perovskite to post-perovskite pressure transition of NaMnF3
• Skyrmion Crystal and Phase Transition in Magneto-Ferroelectric Superlattices: Dzyaloshinskii-Moriya Interaction in a Frustrated $J_1-J_2$ Model
• Weak ferromagnetism and short range polar order in NaMnF${}_3$ thin films
• Structural and electronic phenomena at oxyfluoride KTaO${}_3$/K$M$F${}_3$ ($M$ = Zn and Ni) superlattices: Rashba splitting and 2DEG
• Microscopic origin of pressure-induced isosymmetric transitions in fluoromanganate cryolites
• Strain-engineered high-temperature ferromagnetic Oxygen-substituted NaMnF3 from first principles
• Synthesis, Optical, and Magnetic Properties of Ba${}_2$Ni${}_3$F${}_{10}$ Nanowires
• Engineering of Ferroic Orders in Thin Films by Anionic Substitution
• Large geometric polarization and magnetic behavior in the multiferroic quasi-2D SrNiF${}_4$ fluoride