Abstract The electronic structures and properties of PuO2 and Pu2O3 have been studied according to the first principles by using the all-electron projector-augmented-wave (PAW) method. The local density approximation (LDA)+U and the generalized gradient approximation (GGA)+U formalisms have been used to account for the strong on-site Coulomb repulsion among the localized Pu 5f electrons. We discuss how the properties of PuO2 and Pu2O3 are affected by choosing the values of U and exchange-correlation potential. Also, the oxidation reaction of Pu2O3, leading to the formation of PuO2, and its dependence on U and exchange-correlation potential have been studied. Our results show that by choosing an appropriate U it is possible to consistently describe structural, electronic, and thermodynamic properties of PuO2 and Pu2O3, which enable the modelling of the redox process involving Pu-based materials.
Received: 10 September 2007
Revised: 10 October 2007
Accepted manuscript online:
Fund: Project supported by the National
Natural Science Foundation of China (Grant No 10604010).
Cite this article:
Sun Bo(孙博) and Zhang Ping(张平) First-principles local density approximation (LDA)+U and generalized gradient approximation (GGA)+U studies of plutonium oxides 2008 Chin. Phys. B 17 1364
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