论文标题
FCC对称性符合顺磁性NIO为Mott绝缘体的Wannier状态
Wannier states of fcc symmetry qualifying paramagnetic NiO to be a Mott insulator
论文作者
论文摘要
这封信扩展了我最近关于抗铁磁NiO的论文[结构失真稳定NiO的抗铁磁和绝缘基态，Symmetry 2020，12（1），56]，还包括该化合物的顺磁相。我报告的证据表明，顺磁性NIO具有狭窄的，大约半填充的能带，该能带产生了非绝热原子样运动，为顺磁相中的Mott绝缘体提供了基础。虽然在抗铁磁相中运行的原子样运动适应抗磁性状态的对称性，但在顺磁性阶段中，相关的局部态态由具有副磁NIO的完整FCC对称性的最佳局部局部化函数表示。非绝热的Wannier状态是双重变性的，具有d样对称性，位于Ni原子。
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.
