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LDA+$$U$$ study on plutonium dioxide with spin-orbit couplings

Nakamura, Hiroki  ; Machida, Masahiko  ; Kato, Masato   

Plutonium dioxide is a main component of mixed oxide fuels. We perform first-principles density functional calculations on plutonium dioxides considering proper relativistic effects and strong correlations. Though this material is a paramagnetic insulator, standard calculations predict metallic states. The reason of this failure is often considered lack of strong correlations in LDA. However, even if strong correlation effects on plutonium $$f$$-orbital electrons are taken into account using the LDA+$$U$$ method, an insulating state cannot be obtained. In this paper, we point out that not only strong correlations but also spin-orbit couplings as relativistic effects are necessary to obtain paramagnetic insulating states. Based on this proper method, we calculate several physical properties of plutonium dioxide and compare them with other calculations and experiments. We also discuss the effects of oxygen deficiency on the electronic structures and thermal properties.

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