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Authors: Krüger, Ekkehard
Title: Structural distortion stabilizing the antiferromagnetic and insulating ground state of NiO
Issue Date: 2019 Zeitschriftenartikel 19 Symmetry 12 (2020), No. 56
ISSN: 2073-8994
Abstract: We report evidence that the experimentally observed small deformation of antiferromagnetic NiO modifies the symmetry of the crystal in such a way that the antiferromagnetic state becomes an eigenstate of the electronic Hamiltonian. This deformation closely resembles a rhombohedral contraction, but does not possess the perfect symmetry of a trigonal (rhombohedral) space group. We determine the monoclinic base centered magnetic space group of the antiferromagnetic structure within the deformed crystal which is strongly influenced by the time-inversion symmetry of the Hamiltonian. The antiferromagnetic state is evidently stabilized by a nonadiabatic atomic-like motion of the electrons near the Fermi level. This atomic-like motion is characterized by the symmetry of the Bloch functions near the Fermi level and provides in NiO a perfect basis for a Mott insulator in the antiferromagnetic phase.
Appears in Collections:03 Fakultät Chemie

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