6533b85cfe1ef96bd12bcc13

RESEARCH PRODUCT

Atomistic Simulations of the LaMnO3 (110) Polar Surface.

Eugene HeifetsEugene HeifetsJoachim MaierWilliam A. GoddardEugene A. KotominEugene A. Kotomin

subject

Surface (mathematics)ChemistrySHELL modelRelaxation (NMR)General Physics and AstronomyGeneral MedicinePolarization (waves)Molecular physicsSurface energyCrystallographyDipoleAb initio quantum chemistry methodsPerpendicularPolarPhysical and Theoretical ChemistrySurface reconstruction

description

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.

yearjournalcountryeditionlanguage
2003-12-30ChemInform
https://doi.org/10.1002/chin.200352005