{"created":"2025-02-21T04:18:44.607758+00:00","id":2008280,"links":{},"metadata":{"_buckets":{"deposit":"f3648e2e-91cd-4c30-abc1-6640f1b2724b"},"_deposit":{"created_by":41,"id":"2008280","owners":[41],"pid":{"revision_id":0,"type":"depid","value":"2008280"},"status":"published"},"_oai":{"id":"oai:hiroshima.repo.nii.ac.jp:02008280","sets":["1730444907710"]},"author_link":[],"item_1617186331708":{"attribute_name":"Title","attribute_value_mlt":[{"subitem_title":"Chain structure and electronic states of liquid Rb-Se mixtures by ab initio molecular-dynamics simulations","subitem_title_language":"en"}]},"item_1617186419668":{"attribute_name":"Creator","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Shimojo, Fuyuki","creatorNameLang":"en"}],"familyNames":[{"familyName":"Shimojo","familyNameLang":"en"}],"givenNames":[{"givenName":"Fuyuki","givenNameLang":"en"}]},{"creatorNames":[{"creatorName":"Hoshino, Kozo","creatorNameLang":"en"}],"familyNames":[{"familyName":"Hoshino","familyNameLang":"en"}],"givenNames":[{"givenName":"Kozo","givenNameLang":"en"}]}]},"item_1617186476635":{"attribute_name":"Access Rights","attribute_value_mlt":[{"subitem_access_right":"open access","subitem_access_right_uri":"http://purl.org/coar/access_right/c_abf2"}]},"item_1617186499011":{"attribute_name":"Rights","attribute_value_mlt":[{"subitem_rights":"Copyright (c) 2006 American Physical Society."}]},"item_1617186626617":{"attribute_name":"Description","attribute_value_mlt":[{"subitem_description":"The effects of excess electronic charges transferred from alkali metals to Se atoms on the chain structure in liquid RbxSe1-x for x≤0.5 are investigated by means of ab initio molecular-dynamics simulations. It is found that the interaction between Se chains is enhanced by the transferred electrons, and that the average length of Se chains becomes shorter with increasing alkali-metal concentration. The shortening of Se chains is responsible for an increase of electronic states at the Fermi level, which explains the observed increase of the electrical conductivity on the addition of alkali metals. At the equiatomic concentration, there are almost no electronic states at the Fermi level due to the formation of Se2 2- dimers. The alkali-metal-concentration dependence of the bonding properties between Se atoms is discussed in comparison with liquid alkali-metal tellurides based on a population analysis.","subitem_description_language":"en"}]},"item_1617186643794":{"attribute_name":"Publisher","attribute_value_mlt":[{"subitem_publisher":"American Physical Society"}]},"item_1617186702042":{"attribute_name":"Language","attribute_value_mlt":[{"subitem_language":"eng"}]},"item_1617186920753":{"attribute_name":"Source Identifier","attribute_value_mlt":[{"subitem_source_identifier":"1098-0121","subitem_source_identifier_type":"ISSN"},{"subitem_source_identifier":"AA11187113","subitem_source_identifier_type":"NCID"}]},"item_1617187056579":{"attribute_name":"Bibliographic Information","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2006-09-18","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"10","bibliographicVolumeNumber":"74","bibliographic_titles":[{"bibliographic_title":"Physical Review B - Condensed Matter and Materials Physics"},{"bibliographic_title":"Physical Review B - Condensed Matter and Materials Physics"}]}]},"item_1617258105262":{"attribute_name":"Resource Type","attribute_value_mlt":[{"resourcetype":"journal article","resourceuri":"http://purl.org/coar/resource_type/c_6501"}]},"item_1617265215918":{"attribute_name":"Version Type","attribute_value_mlt":[{"subitem_version_resource":"http://purl.org/coar/version/c_970fb48d4fbd8a85","subitem_version_type":"VoR"}]},"item_1617353299429":{"attribute_name":"Relation","attribute_value_mlt":[{"subitem_relation_type_id":{"subitem_relation_type_id_text":"10.1103/PhysRevB.74.104202","subitem_relation_type_select":"DOI"}},{"subitem_relation_type_id":{"subitem_relation_type_id_text":"http://dx.doi.org/10.1103/PhysRevB.74.104202","subitem_relation_type_select":"DOI"}}]},"item_1617605131499":{"attribute_name":"File","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_access","date":[{"dateType":"Available","dateValue":"2023-03-18"}],"displaytype":"simple","filename":"PhysRevB_74_104202.pdf","filesize":[{"value":"160.9 KB"}],"mimetype":"application/pdf","url":{"objectType":"fulltext","url":"https://hiroshima.repo.nii.ac.jp/record/2008280/files/PhysRevB_74_104202.pdf"},"version_id":"c87f6dc8-2cdd-45fe-824b-76e98fd663ec"}]},"item_1732771732025":{"attribute_name":"旧ID","attribute_value":"18645"},"item_title":"Chain structure and electronic states of liquid Rb-Se mixtures by ab initio molecular-dynamics simulations","item_type_id":"40003","owner":"41","path":["1730444907710"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2023-03-18"},"publish_date":"2023-03-18","publish_status":"0","recid":"2008280","relation_version_is_last":true,"title":["Chain structure and electronic states of liquid Rb-Se mixtures by ab initio molecular-dynamics simulations"],"weko_creator_id":"41","weko_shared_id":-1},"updated":"2025-02-22T03:27:38.165710+00:00"}