DFT study on the electronic structure and chemical state of Americium in an (Am,U) mixed oxide

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• 作者：Chikashi Suzuki ; Tsuyoshi Nishi ; Masami Nakada ; Tomohito Tsuru ; Mitsuo Akabori ; Masaru Hirata ; Yoshiyuki Kaji
• 关键词：A. Oxides ; C. Ab initio calculations ; D. Electronic structure
• 刊名：Journal of Physics and Chemistry of Solids
• 出版年：2013
• 出版时间：December, 2013
• 年：2013
• 卷：74
• 期：12
• 页码：1769-1774
• 全文大小：699 K

文摘

We investigated the electronic state of an (Am,U) mixed oxide with the fluorite structure using the all-electron full potential linear augmented plane wave method and compared it with those of Am₂O₃, AmO₂, UO₂, and La_0.5U_0.5O₂. The valence of Am in the mixed oxide was close to that of Am₂O₃ and the valence of U in the mixed oxide was pentavalent. The electronic structure of AmO₂ was different from that of Am₂O₃, particularly just above the Fermi level. In addition, the electronic states of Am and U in the mixed oxide were similar to those of trivalent Am and pentavalent U oxides. These electronic states reflected the high oxygen potential of AmO₂ and the heightened oxygen potential resulting from the addition of Am to UO₂ and also suggested the occurrence of charge transfer from Am to U in the solid solution process.