‘Fraternal-twin’ ferroelectricity: competing polar states in hydrogen-doped samarium nickelate from first principles

Abstract

Abstract In ferroelectric switching, an applied electric field switches the system between two polar symmetry-equivalent states. In this work, we use first-principles calculations to explore the polar states of hydrogen-doped samarium nickelate (SNO) at a concentration of 1/4 hydrogen per Ni. The inherent tilt pattern of SNO and the presence of the interstitial hydrogen present an insurmountable energy barrier to switch these polar states to their symmetry-equivalent states under inversion. We find a sufficiently low barrier to move the localized electron to a neighboring NiO6 octahedron, a state unrelated by symmetry but equal in energy under a square epitaxial strain (a = b), resulting in a large change in polarization. We term this unconventional ferroelectric a ‘fraternal-twin’ ferroelectric.