Structural Distortion Stabilizing the Antiferromagnetic and Semiconducting Ground State of NiO

TL;DR

This paper demonstrates that a slight structural distortion in NiO stabilizes its antiferromagnetic and semiconducting ground state by altering symmetry and electronic interactions, supporting its classification as a Mott insulator.

Contribution

It reveals how a specific monoclinic distortion stabilizes NiO's antiferromagnetic state through symmetry changes and atomic-like electron motion, advancing understanding of Mott insulators.

Findings

Structural deformation modifies NiO symmetry.

Antiferromagnetic state stabilized by atomic-like electron motion.

Supports NiO as a Mott insulator.

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.