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Chin. Phys. B, 2008, Vol. 17(4): 1364-1370    DOI: 10.1088/1674-1056/17/4/035
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

First-principles local density approximation (LDA)+U and generalized gradient approximation (GGA)+U studies of plutonium oxides

Sun Bo(孙博) and Zhang Ping(张平)
Institute of Applied Physics and Computational Mathematics, Beijing 100088, China
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.
Keywords:  the first-principles calculation      LDA+U      GGA+U      plutonium oxides  
Received:  10 September 2007      Revised:  10 October 2007      Accepted manuscript online: 
PACS:  65.40.-b (Thermal properties of crystalline solids)  
  71.15.Ap (Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))  
  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  71.20.Ps (Other inorganic compounds)  
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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