{"created":"2023-05-15T12:00:39.171528+00:00","id":7549,"links":{},"metadata":{"_buckets":{"deposit":"3799acbe-5683-4b8e-9136-d4739e7d3b29"},"_deposit":{"created_by":3,"id":"7549","owners":[3],"pid":{"revision_id":0,"type":"depid","value":"7549"},"status":"published"},"_oai":{"id":"oai:kyutech.repo.nii.ac.jp:00007549","sets":["8:9"]},"author_link":["32590","32585","32594","32589","32588","20202","32592","20843","32591","32586"],"item_21_alternative_title_18":{"attribute_name":"その他のタイトル","attribute_value_mlt":[{"subitem_alternative_title":"Ab initio Derivation of Low-Energy Hamiltonians for Systems with Strong Spin-Orbit Interaction and Its Application to Ca5Ir3O12"}]},"item_21_biblio_info_6":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2021-08-26","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"7","bibliographicPageStart":"075153","bibliographicVolumeNumber":"104","bibliographic_titles":[{"bibliographic_title":"Physical review B"}]}]},"item_21_description_4":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"We present an ab initio derivation method for effective low-energy Hamiltonians of material with strong spin-orbit interactions. The effective Hamiltonian is described in terms of the Wannier function in the spinor form, and effective interactions are derived with the constrained random phase approximation (cRPA) method. Based on this formalism and the developed code, we derive an effective Hamiltonian of a strong spin-orbit interaction material Ca5 Ir3 O12. This system consists of three edge-shared IrO6 octahedral chains arranged along the c axis, and the three Ir atoms in the ab plane compose a triangular lattice. For such a complicated structure, we need to set up the Wannier spinor function under the local coordinate system. We found that a density-functional band structure near the Fermi level is formed by local dxy and dyz orbitals. Then, we constructed the ab initio dxy/dyz model. The estimated nearest-neighbor transfer t is close to 0.2 eV, and the cRPA on-site U and neighboring V electronic interactions are found to be 2.4–2.5 eV and 1 eV, respectively. The resulting characteristic correlation strength defined by (U−V)/t is above 7, and thus this material is classified as a strongly correlated electron system. The on-site transfer integral involved in the spin-orbit interaction is 0.2 eV, which is comparable to the on-site exchange integrals ∼0.2 eV, indicating that the spin-orbit-interaction physics would compete with the Hund physics. Based on these calculated results, we discuss possible rich ground-state low-energy electronic structures of spin, charge, and orbitals with competing Hund, spin-orbit, and strong-correlation physics.","subitem_description_type":"Abstract"}]},"item_21_description_60":{"attribute_name":"資源タイプ","attribute_value_mlt":[{"subitem_description":"Journal Article","subitem_description_type":"Other"}]},"item_21_link_62":{"attribute_name":"研究者情報","attribute_value_mlt":[{"subitem_link_url":"https://hyokadb02.jimu.kyutech.ac.jp/html/100000601_ja.html"}]},"item_21_publisher_7":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"American Physical Society"}]},"item_21_relation_12":{"attribute_name":"DOI","attribute_value_mlt":[{"subitem_relation_type":"isVersionOf","subitem_relation_type_id":{"subitem_relation_type_id_text":"https://doi.org/10.1103/PhysRevB.104.075153","subitem_relation_type_select":"DOI"}}]},"item_21_rights_13":{"attribute_name":"権利","attribute_value_mlt":[{"subitem_rights":"Copyright (c) 2021 American Physical Society"}]},"item_21_select_59":{"attribute_name":"査読の有無","attribute_value_mlt":[{"subitem_select_item":"yes"}]},"item_21_source_id_10":{"attribute_name":"書誌レコードID","attribute_value_mlt":[{"subitem_source_identifier":"AA11187113","subitem_source_identifier_type":"NCID"}]},"item_21_source_id_8":{"attribute_name":"ISSN","attribute_value_mlt":[{"subitem_source_identifier":"2469-9950","subitem_source_identifier_type":"ISSN"},{"subitem_source_identifier":"2469-9969","subitem_source_identifier_type":"ISSN"},{"subitem_source_identifier":"1538-4489","subitem_source_identifier_type":"ISSN"}]},"item_21_subject_16":{"attribute_name":"日本十進分類法","attribute_value_mlt":[{"subitem_subject":"425","subitem_subject_scheme":"NDC"}]},"item_21_text_36":{"attribute_name":"著者所属","attribute_value_mlt":[{"subitem_text_value":"Waseda University"},{"subitem_text_value":"Waseda University"},{"subitem_text_value":"Kyushu Institute of Technology"},{"subitem_text_value":"RIKEN Center for Emergent Matter Science"},{"subitem_text_value":"National Institute for Materials Science"},{"subitem_text_value":"University of Tokyo"},{"subitem_text_value":"University of Tokyo, National Institute for Materials Science"},{"subitem_text_value":"Hiroshima University"},{"subitem_text_value":"Kyushu Institute of Technology"},{"subitem_text_value":"Waseda University, Toyota Physical and Chemical Research Institute"}]},"item_21_text_63":{"attribute_name":"連携ID","attribute_value_mlt":[{"subitem_text_value":"10166"}]},"item_21_version_type_58":{"attribute_name":"著者版フラグ","attribute_value_mlt":[{"subitem_version_resource":"http://purl.org/coar/version/c_ab4af688f83e57aa","subitem_version_type":"AM"}]},"item_creator":{"attribute_name":"著者","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Charlebois,  Maxime"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Morée,  Jean-Baptiste"}],"nameIdentifiers":[{}]},{"creatorAffiliations":[{"affiliationNameIdentifiers":[],"affiliationNames":[{"affiliationName":""}]}],"creatorNames":[{"creatorName":"Nakamura, Kazuma","creatorNameLang":"en"},{"creatorName":"中村, 和磨","creatorNameLang":"ja"},{"creatorName":"ナカムラ, カズマ","creatorNameLang":"ja-Kana"}],"familyNames":[{},{},{}],"givenNames":[{},{},{}],"nameIdentifiers":[{},{},{},{}]},{"creatorNames":[{"creatorName":"Nomura,  Yusuke"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Tadano,  Terumasa"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Yoshimoto,  Yoshihide"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Yamaji,  Youhei"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Hasegawa,  Takumi"}],"nameIdentifiers":[{}]},{"creatorAffiliations":[{"affiliationNameIdentifiers":[],"affiliationNames":[{"affiliationName":""}]}],"creatorNames":[{"creatorName":"Matsuhira, Kazuyuki","creatorNameLang":"en"},{"creatorName":"松平, 和之","creatorNameLang":"ja"},{"creatorName":"マツヒラ, カズユキ","creatorNameLang":"ja-Kana"}],"familyNames":[{},{},{}],"givenNames":[{},{},{}],"nameIdentifiers":[{},{},{},{},{}]},{"creatorNames":[{"creatorName":"Imada,  Masatoshi"}],"nameIdentifiers":[{}]}]},"item_files":{"attribute_name":"ファイル情報","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_date","date":[{"dateType":"Available","dateValue":"2022-03-07"}],"displaytype":"detail","filename":"PhysRevB.104.075153.pdf","filesize":[{"value":"4.7 MB"}],"format":"application/pdf","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"PhysRevB.104.075153.pdf","url":"https://kyutech.repo.nii.ac.jp/record/7549/files/PhysRevB.104.075153.pdf"},"version_id":"bfbe1d25-febe-4f01-97d9-042c1824e8be"}]},"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 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