Abstract:
: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 PrO2 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 PrO2, 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.
journal_name
Sci Repjournal_title
Scientific reportsauthors
Zhang L,Meng J,Yao F,Liu X,Meng J,Zhang Hdoi
10.1038/s41598-018-34336-4subject
Has Abstractpub_date
2018-10-30 00:00:00pages
15995issue
1issn
2045-2322pii
10.1038/s41598-018-34336-4journal_volume
8pub_type
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