Title: First-principles theory of multipolar order in actinide dioxides
Citation: COMPTES RENDUS PHYSIQUE vol. 15 no. 7 p. 580-586
Publication Year: 2014
JRC N°: JRC91123
ISSN: 1631-0705
URI: http://www.sciencedirect.com/science/article/pii/S1631070514001157
DOI: 10.1016/j.crhy.2014.07.003
Type: Articles in periodicals and books
Abstract: Magnetic phase transitions which involve multipolar degrees of freedom have been widely studied during the last couple of decades, challenging the common approximation that the physical properties of a magnetic material could be effectively described by purely dipolar degrees of freedom. Due to the complexity of the problem and the large number of competing interactions involved, the simple (fcc) crystal structure of the actinide dioxides made them the ideal playground system for such theoretical and experimental studies. In the present paper, we summarize our recent attempts to provide an ab initio description of the ordered phases of UO2, NpO2, and AmO2 by means of state-of-the-art LDA+U first-principles calculations. This systematic analysis of the electronic structures is here naturally connected to the local crystalline fields of the 5f states in the actinide dioxide series. Related to these we find that the mechanisms which lead to the experimentally observed insulating ground states work in distinctly different ways for each compound.
JRC Directorate:Nuclear Safety and Security

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