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    Electronic structure and magnetism for a supercell model of Al-Mn quasicrystals

    S. S. Jaswal and X.-G. He

    • Behlen Laboratory of Physics and Center for Materials Research Analysis, University of Nebraska, Lincoln, Nebraska 68588-0111

    Phys. Rev. B 46, 495 – Published 1 July, 1992

    DOI: https://doi.org/10.1103/PhysRevB.46.495

    Abstract

    Self-consistent spin-polarized electronic-structure calculations are carried out on a supercell of a 54-atom Mackay icosahedron used to simulate a Al78Mn22 quasicrystal. When the 12 Mn atoms are placed at the corners of the inner icosahedron, they do not develop any magnetic moment. When they are placed at the corners of the outer icosahedron, the magnetic moment per manganese atom is 1.39μB, which is in very good agreement with the experimental data for this composition.

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