{"created":"2023-05-15T12:36:13.919006+00:00","id":5456,"links":{},"metadata":{"_buckets":{"deposit":"6e188740-10a8-45ac-8270-59197b678b34"},"_deposit":{"created_by":3,"id":"5456","owners":[3],"pid":{"revision_id":0,"type":"depid","value":"5456"},"status":"published"},"_oai":{"id":"oai:nitech.repo.nii.ac.jp:00005456","sets":["31"]},"author_link":["19122","8606","19121"],"item_10001_biblio_info_28":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2009-08-01","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"1368","bibliographicPageEnd":"916","bibliographicPageStart":"911","bibliographicVolumeNumber":"117","bibliographic_titles":[{"bibliographic_title":"Journal of the Ceramic Society of Japan"}]}]},"item_10001_description_36":{"attribute_name":"内容記述","attribute_value_mlt":[{"subitem_description":"High ionic conductivity of lithium in LixLa(2-x)/3TiO3 with A-site deficient type perovskite structure has attracted considerable attention owing to both the range of practical usage (e.g., all-ceramics Li secondary batteries) and the fundamental fascination of fast lithium ion transport in crystalline solids. In present paper, we investigated the arrangement of La and vacancies in La2/3TiO3 by means of first-principles computations combined with cluster expansion approach, since it has caused a difficulty of atomistic level discussion due to numerous freedoms of configuration. The computational results predicted the alternate La concentrated and diluted layers stacking along c-axis, which agreed with the previous structural analyses. In addition, La cluster formation within ab plane is indicated. Using predicted La/vacancy arrangement, we demonstrated to calculate the Li migration path and energy profiles during Li jump by nudged elastic band method, which showed diagonal pathways to avoid passing A-site center.","subitem_description_type":"Other"}]},"item_10001_description_38":{"attribute_name":"フォーマット","attribute_value_mlt":[{"subitem_description":"application/pdf","subitem_description_type":"Other"}]},"item_10001_full_name_27":{"attribute_name":"著者別名","attribute_value_mlt":[{"nameIdentifiers":[{},{}],"names":[{"name":"中山, 将伸"}]}]},"item_10001_publisher_29":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"The Ceramic Society of Japan"}]},"item_10001_relation_34":{"attribute_name":"DOI","attribute_value_mlt":[{"subitem_relation_name":[{"subitem_relation_name_text":"10.2109/jcersj2.117.911"}],"subitem_relation_type":"isIdenticalTo","subitem_relation_type_id":{"subitem_relation_type_id_text":"http://dx.doi.org/10.2109/jcersj2.117.911","subitem_relation_type_select":"DOI"}}]},"item_10001_source_id_30":{"attribute_name":"ISSN","attribute_value_mlt":[{"subitem_source_identifier":"18820743","subitem_source_identifier_type":"ISSN"}]},"item_10001_source_id_32":{"attribute_name":"書誌レコードID（NCID）","attribute_value_mlt":[{"subitem_source_identifier":"AA12229489","subitem_source_identifier_type":"NCID"}]},"item_10001_version_type_33":{"attribute_name":"著者版フラグ","attribute_value_mlt":[{"subitem_version_resource":"http://purl.org/coar/version/c_970fb48d4fbd8a85","subitem_version_type":"VoR"}]},"item_creator":{"attribute_name":"著者","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Nakayama, Masanobu","creatorNameLang":"en"}],"nameIdentifiers":[{},{}]},{"creatorNames":[{"creatorName":"Shirasawa, Atsushi","creatorNameLang":"en"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Saito, Toshiya","creatorNameLang":"en"}],"nameIdentifiers":[{}]}]},"item_files":{"attribute_name":"ファイル情報","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_date","date":[{"dateType":"Available","dateValue":"2017-01-25"}],"displaytype":"detail","filename":"JCSJ 117_911.pdf","filesize":[{"value":"820.2 kB"}],"format":"application/pdf","license_note":"(c) 2009 The Ceramic Society of Japan","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"本文_fulltext","url":"https://nitech.repo.nii.ac.jp/record/5456/files/JCSJ 117_911.pdf"},"version_id":"e947314a-062e-4584-bbaf-61747a82b38b"}]},"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":"Arrangement of La and vacancies in La_<2/3>TiO_3 predicted by first-principles density functional calculation with cluster expansion and Monte Carlo simulation","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Arrangement of La and vacancies in La_<2/3>TiO_3 predicted by first-principles density functional calculation with cluster expansion and Monte Carlo simulation","subitem_title_language":"en"}]},"item_type_id":"10001","owner":"3","path":["31"],"pubdate":{"attribute_name":"公開日","attribute_value":"2012-11-06"},"publish_date":"2012-11-06","publish_status":"0","recid":"5456","relation_version_is_last":true,"title":["Arrangement of La and vacancies in La_<2/3>TiO_3 predicted by first-principles density functional calculation with cluster expansion and Monte Carlo simulation"],"weko_creator_id":"3","weko_shared_id":3},"updated":"2023-05-15T14:23:31.344975+00:00"}