Abstract
Based on extensive first-principle density functional theory calculations, we have revealed the spin-flip process at the oxygen-deficient Mn-terminated SrMnO3 (001) surface. With the increase of oxygen vacancies, the occupancy of eg orbitals at surface and subsurface Mn ions gets increased and surface magnetic ordering changes from antiferromagnetic spin-flip to the ferromagnetic one, and further to antiferromagnetic one, and finally a G-type bulk-like antiferromagnetic ordering. Ferromagnetic interlayer coupling is found to develop only when eg orbitals are partially filled at both surface and subsurface Mn ions.
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