Abstract
By means of the first principles calculations, the influence of arsenic deficiency on the electronic and magnetic properties of the layered phase LaFeAsO was examined. We found that As vacancies affect mainly the near-Fermi Fe-derived bands leading to their splitting and changing their dispersion and the level of filling. The Fermi surface for LaFeAs1−xO adopts a complicated multi-sheet morphology, with a number of linked 2D-like sheets and a set of new sheets (which are absent for ideal LaFeAsO) at the lateral sides of the Brillouin zone. Besides, for the most stable As-deficient phase an antiferromagnetic stripe-like spin configuration was found, for which an inhomogeneous distribution of magnetic moments of Fe atoms arises near and away from vacancy owing to differences in local magnetic moments of non-equivalent Fe atoms.
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