摘要

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.

  • 出版日期2009-1-15