Core-hole effect on XANES and electronic structure of minor actinide dioxides with fluorite structure
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) met...
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| Veröffentlicht in: | The Journal of physics and chemistry of solids 2012-02, Vol.73 (2), p.209-216 |
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| container_title | The Journal of physics and chemistry of solids |
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| creator | Suzuki, Chikashi Nishi, Tsuyoshi Nakada, Masami Akabori, Mitsuo Hirata, Masaru Kaji, Yoshiyuki |
| description | 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.
► Np L
III XANES of NpO
2 and Am L
III XANES of AmO
2 are theoretically examined. ► The core-effect in the measuremernt of these spectra was evaluated in detail. ► Core-hole screening by O p is more remarkable in AmO
2 than in NpO
2. ► Charge density analysis clarifies the peak creation mechanism of these spectra. |
| doi_str_mv | 10.1016/j.jpcs.2011.10.043 |
| format | Article |
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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.
► Np L
III XANES of NpO
2 and Am L
III XANES of AmO
2 are theoretically examined. ► The core-effect in the measuremernt of these spectra was evaluated in detail. ► Core-hole screening by O p is more remarkable in AmO
2 than in NpO
2. ► Charge density analysis clarifies the peak creation mechanism of these spectra.</description><identifier>ISSN: 0022-3697</identifier><identifier>EISSN: 1879-2553</identifier><identifier>DOI: 10.1016/j.jpcs.2011.10.043</identifier><language>eng</language><publisher>Elsevier Ltd</publisher><subject>A. Oxides ; Actinides ; C. Ab initio calculations ; C. XANES ; Charge density ; Charge transfer ; D. Electronic structure ; Dioxides ; Electronic structure ; Oxides ; Screening ; X-rays</subject><ispartof>The Journal of physics and chemistry of solids, 2012-02, Vol.73 (2), p.209-216</ispartof><rights>2011 Elsevier Ltd</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c403t-32fde88f5342179116d68b5527d06786c0ce9276e579c7b8378f3df10e8691133</citedby><cites>FETCH-LOGICAL-c403t-32fde88f5342179116d68b5527d06786c0ce9276e579c7b8378f3df10e8691133</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.jpcs.2011.10.043$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,780,784,3548,27922,27923,45993</link.rule.ids></links><search><creatorcontrib>Suzuki, Chikashi</creatorcontrib><creatorcontrib>Nishi, Tsuyoshi</creatorcontrib><creatorcontrib>Nakada, Masami</creatorcontrib><creatorcontrib>Akabori, Mitsuo</creatorcontrib><creatorcontrib>Hirata, Masaru</creatorcontrib><creatorcontrib>Kaji, Yoshiyuki</creatorcontrib><title>Core-hole effect on XANES and electronic structure of minor actinide dioxides with fluorite structure</title><title>The Journal of physics and chemistry of solids</title><description>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.
► Np L
III XANES of NpO
2 and Am L
III XANES of AmO
2 are theoretically examined. ► The core-effect in the measuremernt of these spectra was evaluated in detail. ► Core-hole screening by O p is more remarkable in AmO
2 than in NpO
2. ► Charge density analysis clarifies the peak creation mechanism of these spectra.</description><subject>A. Oxides</subject><subject>Actinides</subject><subject>C. Ab initio calculations</subject><subject>C. XANES</subject><subject>Charge density</subject><subject>Charge transfer</subject><subject>D. Electronic structure</subject><subject>Dioxides</subject><subject>Electronic structure</subject><subject>Oxides</subject><subject>Screening</subject><subject>X-rays</subject><issn>0022-3697</issn><issn>1879-2553</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2012</creationdate><recordtype>article</recordtype><recordid>eNp9kEtLAzEUhYMoWKt_wFWWbmbMo0lmwE0p9QFFFyq4C9PkhqZMJzWZ8fHvzVDBnasDh-9cuB9Cl5SUlFB5vS23e5NKRijNRUlm_AhNaKXqggnBj9GEEMYKLmt1is5S2hJCBK3pBMEiRCg2oQUMzoHpcejw2_xx-YybzmJocxVD5w1OfRxMP0TAweGd70LEjel95y1g68NXzoQ_fb_Brh1C9D38Tc7RiWvaBBe_OUWvt8uXxX2xerp7WMxXhZkR3hecOQtV5QSfMapqSqWV1VoIpiyRqpKGGKiZkiBUbdS64qpy3DpKoJKZ5nyKrg539zG8D5B6vfPJQNs2HYQh6eyK1IwJzjLKDqiJIaUITu-j3zXxO0MjJ_VWj0716HTsstM8ujmMID_x4SHqZDx0BqyPWZS2wf83_wE0jH_E</recordid><startdate>20120201</startdate><enddate>20120201</enddate><creator>Suzuki, Chikashi</creator><creator>Nishi, Tsuyoshi</creator><creator>Nakada, Masami</creator><creator>Akabori, Mitsuo</creator><creator>Hirata, Masaru</creator><creator>Kaji, Yoshiyuki</creator><general>Elsevier Ltd</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7U5</scope><scope>8FD</scope><scope>L7M</scope></search><sort><creationdate>20120201</creationdate><title>Core-hole effect on XANES and electronic structure of minor actinide dioxides with fluorite structure</title><author>Suzuki, Chikashi ; Nishi, Tsuyoshi ; Nakada, Masami ; Akabori, Mitsuo ; Hirata, Masaru ; Kaji, Yoshiyuki</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c403t-32fde88f5342179116d68b5527d06786c0ce9276e579c7b8378f3df10e8691133</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2012</creationdate><topic>A. Oxides</topic><topic>Actinides</topic><topic>C. Ab initio calculations</topic><topic>C. XANES</topic><topic>Charge density</topic><topic>Charge transfer</topic><topic>D. Electronic structure</topic><topic>Dioxides</topic><topic>Electronic structure</topic><topic>Oxides</topic><topic>Screening</topic><topic>X-rays</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Suzuki, Chikashi</creatorcontrib><creatorcontrib>Nishi, Tsuyoshi</creatorcontrib><creatorcontrib>Nakada, Masami</creatorcontrib><creatorcontrib>Akabori, Mitsuo</creatorcontrib><creatorcontrib>Hirata, Masaru</creatorcontrib><creatorcontrib>Kaji, Yoshiyuki</creatorcontrib><collection>CrossRef</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>The Journal of physics and chemistry of solids</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Suzuki, Chikashi</au><au>Nishi, Tsuyoshi</au><au>Nakada, Masami</au><au>Akabori, Mitsuo</au><au>Hirata, Masaru</au><au>Kaji, Yoshiyuki</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Core-hole effect on XANES and electronic structure of minor actinide dioxides with fluorite structure</atitle><jtitle>The Journal of physics and chemistry of solids</jtitle><date>2012-02-01</date><risdate>2012</risdate><volume>73</volume><issue>2</issue><spage>209</spage><epage>216</epage><pages>209-216</pages><issn>0022-3697</issn><eissn>1879-2553</eissn><abstract>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.
► Np L
III XANES of NpO
2 and Am L
III XANES of AmO
2 are theoretically examined. ► The core-effect in the measuremernt of these spectra was evaluated in detail. ► Core-hole screening by O p is more remarkable in AmO
2 than in NpO
2. ► Charge density analysis clarifies the peak creation mechanism of these spectra.</abstract><pub>Elsevier Ltd</pub><doi>10.1016/j.jpcs.2011.10.043</doi><tpages>8</tpages></addata></record> |
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| issn | 0022-3697 1879-2553 |
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| source | ScienceDirect Journals (5 years ago - present) |
| subjects | A. Oxides Actinides C. Ab initio calculations C. XANES Charge density Charge transfer D. Electronic structure Dioxides Electronic structure Oxides Screening X-rays |
| title | Core-hole effect on XANES and electronic structure of minor actinide dioxides with fluorite structure |
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