Wannier states of fcc symmetry qualifying paramagnetic NiO to be a Mott insulator

英文摘要：

This letter extends my recent paper on antiferromagnetic NiO [Structural Distortion Stabilizing the Antiferromagnetic and Insulating Ground State of NiO, Symmetry 2020, 12(1), 56] by including also the paramagnetic phase of this compound. I report evidence that paramagnetic NiO possesses a narrow, roughly half-filled energy band that produces a nonadiabatic atomic-like motion providing the basis for a Mott insulator in the paramagnetic phase. While the atomic-like motion operating in the antiferromagnetic phase is adapted to the symmetry of the antiferromagnetic state, in the paramagnetic phase the related localized states are represented by optimally localized Wannier functions possessing the full fcc symmetry of paramagnetic NiO. The nonadiabatic Wannier states are twofold degenerate, have d-like symmetry and are situated at the Ni atoms.