Core-hole effect on XANES and electronic structure of minor actinide dioxides with fluorite structure
鈴木 知史; 西 剛史; 中田 正美; 赤堀 光雄; 平田 勝; 加治 芳行
Suzuki, Chikashi; Nishi, Tsuyoshi; Nakada, Masami; Akabori, Mitsuo; Hirata, Masaru; Kaji, Yoshiyuki
The authors investigated theoretically core-hole effects on X-ray absorption near-edge structures (XANES) of Np and Am L$$_{III}$$ in neptunium dioxide (NpO$$_{2}$$) and americium dioxide (AmO$$_{2}$$) with CaF$$_{2}$$-type crystal lattices using the all-electron full-potential linearized augmented plane-wave (FP-LAPW) method. The peak creation mechanism of XANES was shown by examining the electronic structures of these oxides, which indicated that core-hole screening was more marked for AmO$$_{2}$$ than for NpO$$_{2}$$ because of the difference in the charge transfer between these oxides. Furthermore, the results of charge density analysis suggested that the white line was assigned to the quasi-bound state composed of the localized Np d or Am d components and O components, and that the tail structure was created as a result of delocalized standing waves between the Np or Am atoms.
使用言語 : English
掲載資料名 : Journal of Physics and Chemistry of Solids
: 73
: 2
ページ数 : p.209 - 216
発行年月 : 2012/02
出版社名 : Elsevier
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キーワード : no keyword
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登録番号 : AA20110801
抄録集掲載番号 : 40000143
論文投稿番号 : 10076
Accesses  (From Jun. 2, 2014)
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分野:Chemistry, Multidisciplinary
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