{"created":"2021-03-01T07:18:52.073195+00:00","id":39572,"links":{},"metadata":{"_buckets":{"deposit":"4316dc7d-e1d0-4a11-9c15-acee277872dd"},"_deposit":{"id":"39572","owners":[],"pid":{"revision_id":0,"type":"depid","value":"39572"},"status":"published"},"_oai":{"id":"oai:tsukuba.repo.nii.ac.jp:00039572","sets":["117:5389","3:62:5591:5475"]},"item_5_biblio_info_6":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2016-09","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"5","bibliographicPageEnd":"388","bibliographicPageStart":"377","bibliographicVolumeNumber":"3","bibliographic_titles":[{"bibliographic_title":"IUCrJ"}]}]},"item_5_creator_3":{"attribute_name":"著者別名","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"笠井, 秀隆"}],"nameIdentifiers":[{},{},{}]}]},"item_5_description_4":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"SnTe is a promising thermoelectric and topological insulator material. Here, the presumably simple rock salt crystal structure of SnTe is studied comprehensively by means of high-resolution synchrotron single-crystal and powder X-ray diffraction from 20 to 800 K. Two samples with different carrier concentrations (sample A = high, sample B = low) have remarkably different atomic displacement parameters, especially at low temperatures. Both samples contain significant numbers of cation vacancies (1–2%) and ordering of Sn vacancies possibly occurs on warming, as corroborated by the appearance of multiple phases and strain above 400 K. The possible presence of disorder and anharmonicity is investigated in view of the low thermal conductivity of SnTe. Refinement of anharmonic Gram–Charlier parameters reveals marginal anharmonicity for sample A, whereas sample B exhibits anharmonic effects even at low temperature. For both samples, no indications are found of a low-temperature rhombohedral phase. Maximum entropy method (MEM) calculations are carried out, including nuclear-weighted X-ray MEM calculations (NXMEM). The atomic electron densities are spherical for sample A, whereas for sample B the Te electron density is elongated along the 〈100〉 direction, with the maximum being displaced from the lattice position at higher temperatures. Overall, the crystal structure of SnTe is found to be defective and sample-dependent, and therefore theoretical calculations of perfect rock salt structures are not expected to predict the properties of real materials.","subitem_description_type":"Abstract"}]},"item_5_publisher_27":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"International union of crystallography"}]},"item_5_relation_11":{"attribute_name":"DOI","attribute_value_mlt":[{"subitem_relation_type_id":{"subitem_relation_type_id_text":"10.1107/S2052252516012707","subitem_relation_type_select":"DOI"}}]},"item_5_rights_12":{"attribute_name":"権利","attribute_value_mlt":[{"subitem_rights":"This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. "}]},"item_5_select_15":{"attribute_name":"著者版フラグ","attribute_value_mlt":[{"subitem_select_item":"publisher"}]},"item_5_source_id_7":{"attribute_name":"ISSN","attribute_value_mlt":[{"subitem_source_identifier":"2052-2525","subitem_source_identifier_type":"ISSN"}]},"item_creator":{"attribute_name":"著者","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Sist, Mattia"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Jensen Hedegaard, Ellen Marie"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Christensen, Sebastian"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Bindzus, Niels"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Fischer, Karl Frederik Færch"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Kasai, Hidetaka"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Sugimoto, Kunihisa"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Brummerstedt Iversen, Bo"}],"nameIdentifiers":[{}]}]},"item_files":{"attribute_name":"ファイル情報","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_date","date":[{"dateType":"Available","dateValue":"2016-10-31"}],"displaytype":"detail","filename":"ICUrJ_3-377.pdf","filesize":[{"value":"2.0 MB"}],"format":"application/pdf","licensetype":"license_6","mimetype":"application/pdf","url":{"label":"ICUrJ_3-5","url":"https://tsukuba.repo.nii.ac.jp/record/39572/files/ICUrJ_3-377.pdf"},"version_id":"9e4d7ad0-f429-4588-8b9e-6d6621d64cfc"}]},"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":"Carrier concentration dependence of structural disorder in thermoelectric Sn1−xTe","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Carrier concentration dependence of structural disorder in thermoelectric Sn1−xTe"}]},"item_type_id":"5","owner":"1","path":["5389","5475"],"pubdate":{"attribute_name":"公開日","attribute_value":"2016-10-31"},"publish_date":"2016-10-31","publish_status":"0","recid":"39572","relation_version_is_last":true,"title":["Carrier concentration dependence of structural disorder in thermoelectric Sn1−xTe"],"weko_creator_id":"1","weko_shared_id":5},"updated":"2022-04-27T09:07:55.890831+00:00"}