Atomistic simulations of the LaMnO3 (110) polar surface

Abstract

The results of atomic structure calculations, with a focus on the surface relaxation and polarization, are presented for the LaMnO₃ (110) O-terminated polar surface. We compare results of the classical shell model calculations for four possible terminations, including (1 × 2) (110) surface reconstruction, and demonstrate that the latter has the lowest surface energy. The surface energy is saturated only when six to eight near-surface atomic planes are relaxed which is accompanied by the considerable dipole moments perpendicular to the surface. Results are compared with those for iso-structural BaTiO₃ (110) surfaces.