Zhang Lifang, Meng Junling, Yao Fen, Liu Xiaojuan, Meng Jian, Zhang Hongjie
State Key Laboratory of Rare Earth Resources Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, 5625, Ren Min Street, Changchun, 130022, P. R. China.
University of Science and Technology of China, 96, JinZhai Road, Baohe District, Hefei, Anhui, 230026, P. R. China.
Sci Rep. 2018 Oct 30;8(1):15995. doi: 10.1038/s41598-018-34336-4.
Bringing oxygen atoms from infinite, passing equilibrium until short enough distances, we aim to reveal the 4f5d electron bonding property and its relevance to the peculiar physical properties within PrO based on both accounting for electron Coulomb repulsion and spin-orbit coupling effects in combination with Wannier function methods. The microscopic mechanism of static Janh-Teller distortions and the physical insight into the dynamic Jahn-Teller effects are clarified. Peculiarly, the magnetic coupling is suggested to be via 4f-5d-O2p-5d-4f pathway in PrO, and the coupling between spin and orbital ordering of 4f electrons is for the first time disclosed. The 5d orbitals, hybridized with 4f electrons, are found to play important roles in these processes.
从无限远处引入氧原子，经过平衡直至距离足够短，我们旨在揭示4f5d电子键合特性及其与PrO中特殊物理性质的相关性，这基于结合Wannier函数方法考虑电子库仑排斥和自旋轨道耦合效应。阐明了静态Jahn-Teller畸变的微观机制以及对动态Jahn-Teller效应的物理洞察。特别地，有人提出PrO中的磁耦合是通过4f-5d-O2p-5d-4f路径，并且首次揭示了4f电子的自旋和轨道有序之间的耦合。发现与4f电子杂化的5d轨道在这些过程中起重要作用。
