'Fraternal-twin' ferroelectricity: competing polar states in hydrogen-doped samarium nickelate from first principles.
J Phys Condens Matter
; 36(35)2024 Jun 07.
Article
em En
| MEDLINE
| ID: mdl-38788732
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 NiO6octahedron, 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.
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MEDLINE
Idioma:
En
Ano de publicação:
2024
Tipo de documento:
Article