Structural distortion stabilizing the antiferromagnetic and insulating ground state of NiO

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.