We perform first-principles calculations taking account of both relativistic and strong correlation effects on plutonium dioxides in order to numerically obtain its observed ground state, i.e., the paramagnetic insulating state and properly calculate the material properties. Generally, it is known for plutonium dioxides that the standard local-density approximation (LDA) calculations give metallic states and even LDA+U considering the strong correlation on Pu f orbitals fails to attain the paramagnetic insulating state. In this paper, we clarify that inclusion of the spin-orbit coupling in addition to the strong correlation is responsible for the paramagnetic insulating state. Using the obtained paramagnetic insulating state, we calculate various material properties and claim that the proper state preparation is essential for quantitative evaluation of the material properties.
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Nakamura et al. (2010) studied this question.
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