DFT study on the electronic structure and chemical state of Americium in an (Am,U) mixed oxide |
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| Authors: | Chikashi Suzuki Tsuyoshi Nishi Masami Nakada Tomohito Tsuru Mitsuo Akabori Masaru Hirata Yoshiyuki Kaji |
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| Institution: | 1. Nuclear Science and Engineering Directorate, Japan Atomic Energy Agency, 2-4 Shirakata Shirane, Tokai-mura, Naka-gun, Ibaraki-ken, 319-1195, Japan;2. Advanced Nuclear System Research and Development Directorate, Japan Atomic Energy Agency, 4002 Narita-cho, O-Arai-machi, Higashi-Ibaraki-gun, Ibaraki-ken, 311-1393, Japan |
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| Abstract: | 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 La0.5U0.5O2. 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. |
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| Keywords: | A Oxides C Ab initio calculations D Electronic structure |
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