Interplay of metallicity, ferroelectricity and layer charges in SmNiO$_3$/BaTiO$_3$ superlattices (2409.17848v2)

Abstract: Using density-functional theory, we demonstrate that the formal layer charges of the metallic samarium nickelate electrode influence the spontaneous ferroelectric polarization of the barium titanate in SmNiO$_3$/BaTiO$_3$ capacitors. We find that, despite the metallic screening of SmNiO$_3$, the spontaneous polarization of BaTiO$_3$ always aligns with the layer polarization of the SmNiO$_3$ formal charges. We also find zero critical thickness for the ferroelectricity in BaTiO$_3$ in this orientation. The opposite polarization direction is highly disfavored for thin BaTiO$_3$ slabs but becomes less unstable with increasing slab thickness. We construct a simple electrostatic model that allows us both to study the behavior for thicker BaTiO$_3$ and SmNiO$_3$ slabs and to extract the influence of various material parameters on the behavior. We mimic a metal-insulator transition in the SmNiO$_3$ by varying the metallic screening length, which we find greatly influences the stability of the ferroelectric polarization. Our results show that the layer charges in the metal electrodes strongly influence the properties in ferroelectric capacitors and in fact can provide new ways to control the ferroelectric properties.