{"created":"2021-03-01T06:26:29.771311+00:00","id":19038,"links":{},"metadata":{"_buckets":{"deposit":"d4261851-4a64-4569-bc64-b012efd66248"},"_deposit":{"id":"19038","owners":[],"pid":{"revision_id":0,"type":"depid","value":"19038"},"status":"published"},"_oai":{"id":"oai:nagoya.repo.nii.ac.jp:00019038","sets":["320:321:322"]},"author_link":["55545","55546","55547","55548"],"item_10_alternative_title_19":{"attribute_name":"その他のタイトル","attribute_value_mlt":[{"subitem_alternative_title":"Comparison between Various Calculation Methods for Electronic Structure Investigations: Discussion of Chemical Bonding Based on Electron Energy-loss near Edge Structures","subitem_alternative_title_language":"en"}]},"item_10_biblio_info_6":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2009","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"3","bibliographicPageEnd":"198","bibliographicPageStart":"191","bibliographicVolumeNumber":"43","bibliographic_titles":[{"bibliographic_title":"顕微鏡","bibliographic_titleLang":"ja"}]}]},"item_10_description_4":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"電子エネルギー損失分光法（EELS）における内殻励起スペクトル（ELNES）の解釈のためには，第一原理計算に基づく理論予測スペクトルとの比較が必要になる．近年，この目的のためにいくつかのプログラムコードが公開されており，比較的手軽にスペクトル予測が可能となってきた．本稿では，ELNESの理論計算のための基礎知識を簡単に説明した後，一般に公開されている代表的なプログラムの特徴と使用上の注意を比較してまとめ，ELNESから化学結合状態を議論するための手順について紹介する．最後にケーススタディとして，異なる酸素配位環境にある金属酸化物の理論ELNESを本稿で紹介したいくつかの方法で実際に計算して，それぞれの化学結合状態に関して具体的に比較検討する．","subitem_description_language":"ja","subitem_description_type":"Abstract"},{"subitem_description":"To interpret core electron excitation spectra (energy-loss near edge structure: ELNES) obtained by electron energy-loss spectroscopy, it is necessary to compare the experimental ELNES with theoretical ones based on the first principle electronic structure calculations. To date a number of computer programs are open for public for the present purpose, so that even novice users are able to carry out theoretical calculations. In the present article, we introduce the fundamental principles for ELNES simulations, followed by summarizing the features and notice in use of the representative programs comparatively for discussing the chemical bonding states from the ELNES. Finally we show a case study, where theoretical ELNES for a metal oxide having different types of oxygen co-ordinations are calculated by several different methods introduced here and discuss their chemical bonding states of the real system.","subitem_description_language":"en","subitem_description_type":"Abstract"}]},"item_10_identifier_60":{"attribute_name":"URI","attribute_value_mlt":[{"subitem_identifier_type":"URI","subitem_identifier_uri":"http://www.microscopy.or.jp/magazine/44_3/mokuji.html"},{"subitem_identifier_type":"HDL","subitem_identifier_uri":"http://hdl.handle.net/2237/21126"}]},"item_10_publisher_32":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"公益社団法人日本顕微鏡学会","subitem_publisher_language":"ja"}]},"item_10_relation_43":{"attribute_name":"関連情報","attribute_value_mlt":[{"subitem_relation_type":"isVersionOf","subitem_relation_type_id":{"subitem_relation_type_id_text":"http://www.microscopy.or.jp/magazine/44_3/mokuji.html","subitem_relation_type_select":"URI"}}]},"item_10_rights_12":{"attribute_name":"権利","attribute_value_mlt":[{"subitem_rights":"著作権は公益社団法人日本顕微鏡学会が所有する","subitem_rights_language":"ja"}]},"item_10_select_15":{"attribute_name":"著者版フラグ","attribute_value_mlt":[{"subitem_select_item":"publisher"}]},"item_10_source_id_7":{"attribute_name":"ISSN","attribute_value_mlt":[{"subitem_source_identifier":"1349-0958","subitem_source_identifier_type":"PISSN"}]},"item_1615787544753":{"attribute_name":"出版タイプ","attribute_value_mlt":[{"subitem_version_resource":"http://purl.org/coar/version/c_970fb48d4fbd8a85","subitem_version_type":"VoR"}]},"item_access_right":{"attribute_name":"アクセス権","attribute_value_mlt":[{"subitem_access_right":"open access","subitem_access_right_uri":"http://purl.org/coar/access_right/c_abf2"}]},"item_creator":{"attribute_name":"著者","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"武藤, 俊介","creatorNameLang":"ja"}],"nameIdentifiers":[{"nameIdentifier":"55545","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"巽, 一厳","creatorNameLang":"ja"}],"nameIdentifiers":[{"nameIdentifier":"55546","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Muto, Shunsuke","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"55547","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Tatsumi, Kazuyoshi","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"55548","nameIdentifierScheme":"WEKO"}]}]},"item_files":{"attribute_name":"ファイル情報","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_date","date":[{"dateType":"Available","dateValue":"2018-02-21"}],"displaytype":"detail","filename":"44-3-191.pdf","filesize":[{"value":"937.8 kB"}],"format":"application/pdf","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"44-3-191.pdf","objectType":"fulltext","url":"https://nagoya.repo.nii.ac.jp/record/19038/files/44-3-191.pdf"},"version_id":"3d76adac-67e1-43c1-9822-11601c3ae612"}]},"item_keyword":{"attribute_name":"キーワード","attribute_value_mlt":[{"subitem_subject":"化学結合状態","subitem_subject_scheme":"Other"},{"subitem_subject":"第一原理計算","subitem_subject_scheme":"Other"},{"subitem_subject":"電子エネルギー損失吸収端近傍微細構造（ELNES）","subitem_subject_scheme":"Other"},{"subitem_subject":"chemical bonding states","subitem_subject_scheme":"Other"},{"subitem_subject":"first principle theoretical calculation","subitem_subject_scheme":"Other"},{"subitem_subject":"electron energy-loss near edge structure","subitem_subject_scheme":"Other"}]},"item_language":{"attribute_name":"言語","attribute_value_mlt":[{"subitem_language":"jpn"}]},"item_resource_type":{"attribute_name":"資源タイプ","attribute_value_mlt":[{"resourcetype":"journal article","resourceuri":"http://purl.org/coar/resource_type/c_6501"}]},"item_title":"種々の電子状態評価技法の比較 : ELNESに基づく化学結合性の議論","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"種々の電子状態評価技法の比較 : ELNESに基づく化学結合性の議論","subitem_title_language":"ja"}]},"item_type_id":"10","owner":"1","path":["322"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2015-01-26"},"publish_date":"2015-01-26","publish_status":"0","recid":"19038","relation_version_is_last":true,"title":["種々の電子状態評価技法の比較 : ELNESに基づく化学結合性の議論"],"weko_creator_id":"1","weko_shared_id":-1},"updated":"2023-01-16T04:08:00.057818+00:00"}