{"created":"2023-06-20T16:07:10.906718+00:00","id":30,"links":{},"metadata":{"_buckets":{"deposit":"8b5d2815-2303-4560-b043-ec1e9b6d9aa3"},"_deposit":{"created_by":1,"id":"30","owners":[1],"pid":{"revision_id":0,"type":"depid","value":"30"},"status":"published"},"_oai":{"id":"oai:hyogo-u.repo.nii.ac.jp:00000030","sets":["6"]},"author_link":["240","242","241"],"item_3_biblio_info_7":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2009-05-14","bibliographicIssueDateType":"Issued"},"bibliographic_titles":[{}]}]},"item_3_description_14":{"attribute_name":"フォーマット","attribute_value_mlt":[{"subitem_description":"application/pdf","subitem_description_type":"Other"}]},"item_3_description_4":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"Electronic states of Li ions during the ionic jumps in the Li3N crystal\nwas discussed on the basis of the first principle molecular orbital calculations.The movements of the Li ions were simulated by several model clusters with\ndifferent positions of the moving cation. The net charge of the moving Li\nion and the total bond overlap population between the moving Li ion and the\nother ions were used for discussion of chemical bonding of the moving Li ion.\nFurthermore we have estimated the local cluster energy (LCE) to compare the\nenergy change in the different moving path of the Li ion. The total bond\noverlap population of the moving Li ion along the conduction path changed\nsmaller than those of the other paths.On the other hand, the changes of the\nnet charges of the moving Li ions were similar in any paths. The change of\nthe LCE in the model cluster of the conduction path was much smaller than\nthat in another model cluster.As the results, the smaller change of the total\nbond overlap population of the moving Li ions played an important role for\nthe fast ion movement in the Li ion conductors, rather than the change of the\nnet charge of the moving Li ions. This bonding state of the moving Li ions\nis one of the characteristics of the electronic state in Li ion conductors.","subitem_description_type":"Abstract"}]},"item_3_publisher_27":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"Elsevier"}]},"item_creator":{"attribute_name":"著者","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Kowada, Y"}],"nameIdentifiers":[{"nameIdentifier":"240","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Tatsumisago, M"}],"nameIdentifiers":[{"nameIdentifier":"241","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Minami, T"}],"nameIdentifiers":[{"nameIdentifier":"242","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":"2021-12-06"}],"displaytype":"detail","filename":"kowada_20090514.pdf","filesize":[{"value":"315.3 kB"}],"format":"application/pdf","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"kowada_20090514.pdf","url":"https://hyogo-u.repo.nii.ac.jp/record/30/files/kowada_20090514.pdf"},"version_id":"f71e53f2-d837-4bda-ac21-51173bbb9fac"}]},"item_keyword":{"attribute_name":"キーワード","attribute_value_mlt":[{"subitem_subject":"Li ion conductor","subitem_subject_scheme":"Other"},{"subitem_subject":"theoretical calculation","subitem_subject_scheme":"Other"},{"subitem_subject":"First principle MO\\nmethod","subitem_subject_scheme":"Other"},{"subitem_subject":"the DV-Xα cluster method","subitem_subject_scheme":"Other"}]},"item_language":{"attribute_name":"言語","attribute_value_mlt":[{"subitem_language":"eng"}]},"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":"Chemical bonding and lithium ion conductions in Li3N","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Chemical bonding and lithium ion conductions in Li3N"}]},"item_type_id":"3","owner":"1","path":["6"],"pubdate":{"attribute_name":"公開日","attribute_value":"2010-07-23"},"publish_date":"2010-07-23","publish_status":"0","recid":"30","relation_version_is_last":true,"title":["Chemical bonding and lithium ion conductions in Li3N"],"weko_creator_id":"1","weko_shared_id":-1},"updated":"2023-06-21T00:50:48.057969+00:00"}