Please use this identifier to cite or link to this item: http://dx.doi.org/10.18419/opus-10718
Authors: Krüger, Ekkehard
Title: Structural distortion stabilizing the antiferromagnetic and insulating ground state of NiO
Issue Date: 2019
metadata.ubs.publikation.typ: Zeitschriftenartikel
metadata.ubs.publikation.seiten: 19
metadata.ubs.publikation.source: Symmetry 12 (2020), No. 56
URI: http://elib.uni-stuttgart.de/handle/11682/10735
http://nbn-resolving.de/urn:nbn:de:bsz:93-opus-ds-107353
http://dx.doi.org/10.18419/opus-10718
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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