Atomic, electronic and thermodynamic properties of cubic and orthorhombic LaMnO3 surfaces

We studied in detail the atomic and electronic structure of the LaMnO3 surfaces, in both cubic and orthorhombic phases, combining GGA-plane wave approach, as implemented into the VASP-4.6.19 computer code, with a slab model. These studies are complemented by a thermodynamic analysis of the surface stability at different gas pressures and temperatures. The obtained results are compared with similar studies for other ABO(3)-perovskites. (C) 2008 Elsevier B.V. All rights reserved.