Abstract
Atomic structure and electronic properties of LaFeAsO/MgO(001) interfaces are studied using density functional theory. In all considered cases thin LaFeAsO films are nearly metallic with the band gap of ∼70 meV. The most stable interface structure is formed by an LaO layer weakly bound to MgO(001) surface so as La atoms are positioned above O atoms of the MgO substrate and the magnetic moments, associated with Fe 3 d electrons, form a stripe arrangement. Position of the Fermi energy with respect to the top of the MgO valence band strongly depends on the details of the interface structure and varies from 4.2 eV in the most stable case to 0.6 eV in the least stable one.
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