DFT study on the electronic structure and chemical state of americium in an (Am,U) mixed oxide
鈴木 知史; 西 剛史; 中田 正美; 都留 智仁; 赤堀 光雄; 平田 勝; 加治 芳行
Suzuki, Chikashi; Nishi, Tsuyoshi; Nakada, Masami; Tsuru, Tomohito; Akabori, Mitsuo; Hirata, Masaru; Kaji, Yoshiyuki
We investigated the electronic state of a CaF$$_{2}$$-type (Am,U) mixed oxide using the all-electron full potential linear augmented plane wave method and compared it with those of Am$$_{2}$$O$$_{3}$$, AmO$$_{2}$$, UO$$_{2}$$, and La$$_{0.5}$$U$$_{0.5}$$O$$_{2}$$. The valence of Am in the mixed oxide was close to that of Am$$_{2}$$O$$_{3}$$ and the valence of U in the mixed oxide was pentavalent. The electronic structure of AmO$$_{2}$$ was different from that of Am$$_{2}$$O$$_{3}$$, 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 AmO$$_{2}$$ and the heightened oxygen potential resulting from the addition of Am to UO$$_{2}$$ and also suggested the occurrence of charge transfer from Am to U in the solid solution process.
使用言語 : English
掲載資料名 : Journal of Physics and Chemistry of Solids
: 74
: 12
ページ数 : p.1769 - 1774
発行年月 : 2013/12
出版社名 : Elsevier
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キーワード : no keyword
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登録番号 : AA20120477
抄録集掲載番号 : 41001270
論文投稿番号 : 13258
Accesses  (From Jun. 2, 2014)
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分野:Chemistry, Multidisciplinary
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