Please use this identifier to cite or link to this item: https://doi.org/10.1103/PhysRevB.98.054436
Title: J? -pseudospin states and the crystal field of cubic systems
Authors: Iwahara, N 
Ungur, L 
Chibotaru, LF
Issue Date: 31-Aug-2018
Publisher: American Physical Society (APS)
Citation: Iwahara, N, Ungur, L, Chibotaru, LF (2018-08-31). J? -pseudospin states and the crystal field of cubic systems. Physical Review B 98 (5). ScholarBank@NUS Repository. https://doi.org/10.1103/PhysRevB.98.054436
Abstract: The theory of J? pseudospin for the f element in a cubic environment is developed. By fulfilling the symmetry requirements and the adiabatic connection to the atomic limit, the crystal-field states are uniquely transformed into J?-pseudospin states. In terms of the pseudospin operators, both the total angular momentum and the crystal-field Hamiltonian contain higher-rank tensor terms than the traditional ones do, which means the present framework naturally includes effects such as covalency and J mixing beyond the f-shell model. Combining the developed theory with ab initio calculations, the J?-pseudospin states for Nd3+ and Np4+ ions in octahedral sites of insulators are derived.
Source Title: Physical Review B
URI: https://scholarbank.nus.edu.sg/handle/10635/228700
ISSN: 24699950
24699969
DOI: 10.1103/PhysRevB.98.054436
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