{"id":84452,"date":"2026-05-15T13:25:35","date_gmt":"2026-05-15T04:25:35","guid":{"rendered":"https:\/\/www.waseda.jp\/inst\/research\/?p=84452"},"modified":"2026-05-18T13:26:01","modified_gmt":"2026-05-18T04:26:01","slug":"4s-molecular-orbitals-and-strongly-correlated-3d-states-in-tiox-and-vox%ef%bc%88published-in-journal-of-the-american-chemical-society-may-2026%ef%bc%89","status":"publish","type":"post","link":"https:\/\/www.waseda.jp\/inst\/research\/news\/84452","title":{"rendered":"4s Molecular Orbitals and Strongly Correlated 3d States in TiOx and VOx\uff08Published in Journal of the American Chemical Society, May, 2026\uff09"},"content":{"rendered":"<table class=\"table table-bordered table-colored-tbhd\" style=\"height: 636px; width: 100%; border-collapse: collapse; border-style: solid;\" border=\"1\">\n<tbody>\n<tr style=\"height: 78px;\">\n<td style=\"width: 18.9673%; height: 78px;\">Journal Title<br \/>\n\/\u63b2\u8f09\u30b8\u30e3\u30fc\u30ca\u30eb\u540d<\/td>\n<td style=\"width: 80.934%; height: 78px;\">Journal of the American Chemical Society<\/td>\n<\/tr>\n<tr style=\"height: 65px;\">\n<td style=\"width: 18.9673%; height: 80px;\">Publication Year and Month<br \/>\n\/\u63b2\u8f09\u5e74\u6708<\/td>\n<td style=\"width: 80.934%; height: 80px;\">May, 2026<\/td>\n<\/tr>\n<tr style=\"height: 55px;\">\n<td style=\"width: 18.9673%; height: 79px;\">Paper Title<br \/>\n\/\u8ad6\u6587\u30bf\u30a4\u30c8\u30eb<\/td>\n<td style=\"width: 80.934%; height: 79px;\">4s Molecular Orbitals and Strongly Correlated 3d States in TiOx and VOx<\/td>\n<\/tr>\n<tr style=\"height: 85px;\">\n<td style=\"width: 18.9673%; height: 85px;\">DOI<br \/>\n\/\u8ad6\u6587DOI<\/td>\n<td style=\"width: 80.934%; height: 85px;\"><a href=\"https:\/\/doi.org\/10.1021\/jacs.5c22806\">10.1021\/jacs.5c22806<\/a><\/td>\n<\/tr>\n<tr style=\"height: 59px;\">\n<td style=\"width: 18.9673%; height: 80px;\">\u00a0Author of Waseda University<br \/>\n\/\u672c\u5b66\u306e\u8457\u8005<\/td>\n<td style=\"width: 80.934%; height: 80px;\"><span style=\"font-family: inherit; font-size: inherit;\"><span style=\"font-family: inherit; font-size: inherit;\">MIZOKAWA, Takashi(Professor, Faculty of Science and Engineering, School of Advanced Science and Engineering):Last Author<\/span><\/span><\/td>\n<\/tr>\n<tr style=\"height: 68px;\">\n<td style=\"width: 18.9673%; height: 86px;\">Related Websites<br \/>\n\/\u95a2\u9023Web<\/td>\n<td style=\"width: 80.934%; height: 86px;\">&#8211;<\/td>\n<\/tr>\n<tr style=\"height: 138px;\">\n<td style=\"width: 18.9673%; height: 148px;\">Abstract<br \/>\n\/\u6284\u9332<\/td>\n<td style=\"width: 80.934%; height: 148px;\">\n<div id=\"abstractBox\">\n<p data-test=\"abstract-sub-heading\">We have investigated the electronic structure of the rocksalt TiO<sub><i>x<\/i><\/sub>\u00a0and VO<sub><i>x<\/i><\/sub>\u00a0systems using polarization-dependent hard X-ray photoelectron spectroscopy. The ability to disentangle the various subshell contributions allowed us to unveil the presence of cation 4<i>s<\/i>\u00a0molecular orbitals centered around anion vacancies. We observed a close relationship between the presence of these molecular orbitals and the conductive properties of the oxide material, exemplifying the importance of the 4<i>s<\/i>\u00a0degrees of freedom for low-valent transition metal compounds. The experimentally vanishing intensity at the Fermi level classifies TiO<sub><i>x<\/i><\/sub>\u00a0and VO<sub><i>x<\/i><\/sub>\u00a0as bad metals and strongly suggests that stoichiometric and defect-free TiO and VO are Mott\u2013Hubbard insulators.<\/p>\n<\/div>\n<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n","protected":false},"excerpt":{"rendered":"<p>Journal Title \/\u63b2\u8f09\u30b8\u30e3\u30fc\u30ca\u30eb\u540d Journal of the American Chemical Society Publication Year and Month \/\u63b2\u8f09\u5e74\u6708 May, 2026 Pa [&hellip;]<\/p>\n","protected":false},"author":3,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"_acf_changed":false,"footnotes":""},"categories":[],"tags":[218,217],"class_list":["post-84452","post","type-post","status-publish","format-standard","hentry","tag-impact-en","tag-impact"],"acf":[],"_links":{"self":[{"href":"https:\/\/www.waseda.jp\/inst\/research\/wp-json\/wp\/v2\/posts\/84452","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.waseda.jp\/inst\/research\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.waseda.jp\/inst\/research\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.waseda.jp\/inst\/research\/wp-json\/wp\/v2\/users\/3"}],"replies":[{"embeddable":true,"href":"https:\/\/www.waseda.jp\/inst\/research\/wp-json\/wp\/v2\/comments?post=84452"}],"version-history":[{"count":1,"href":"https:\/\/www.waseda.jp\/inst\/research\/wp-json\/wp\/v2\/posts\/84452\/revisions"}],"predecessor-version":[{"id":84453,"href":"https:\/\/www.waseda.jp\/inst\/research\/wp-json\/wp\/v2\/posts\/84452\/revisions\/84453"}],"wp:attachment":[{"href":"https:\/\/www.waseda.jp\/inst\/research\/wp-json\/wp\/v2\/media?parent=84452"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.waseda.jp\/inst\/research\/wp-json\/wp\/v2\/categories?post=84452"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.waseda.jp\/inst\/research\/wp-json\/wp\/v2\/tags?post=84452"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}