Abstract
The results of "ab-initio" calculations of spin - polarized electronic structure, total energy and the local atomic magnetic moments of some manganite surfaces are presented. A slab consisting of one, three, five or, in some cases, seven layers of Mn-O atoms. is used to model the CaMnO3 (CMO), LaMnO3 (LMO) (001) surface. Total energies calculations of magnetic properties of manganites surfaces were performed using density-functional theory (DFT) and the pseudopotential method. We have found that on the surface layers without structural optimization manganese atomic magnetic moment is higher than in the bulk and “dead layers”, where all the local moments are zero, have not been found. All the above ultrathin films appeared ferromagnetic semimetals with almost complete polarization of DOS near the Fermi level.
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