{"id":134,"date":"2022-08-04T06:21:43","date_gmt":"2022-08-03T21:21:43","guid":{"rendered":"http:\/\/kumagailab.imr.tohoku.ac.jp\/?page_id=134"},"modified":"2025-12-12T12:49:49","modified_gmt":"2025-12-12T03:49:49","slug":"papers","status":"publish","type":"page","link":"https:\/\/kumagailab.imr.tohoku.ac.jp\/en\/achievement\/papers\/","title":{"rendered":"Papers"},"content":{"rendered":"\n<div class=\"wp-block-luxe-blocks-accordion\" style=\"margin-top:10px;margin-bottom:30px\"><input id=\"187f442cce512b3b8278c8ad6233\" class=\"acb\" type=\"checkbox\" style=\"display:none\"\/><label class=\"acl\" for=\"187f442cce512b3b8278c8ad6233\" style=\"color:#fff;background-color:#006edc;border:1px solid #006edc;display:flex;margin:0\"><div class=\"act\" style=\"padding:5px 15px;flex:1 0\"><span>2025<\/span><\/div><div class=\"aci\" style=\"margin:5px 0;padding:0 15px;border-left:1px solid #fff\"><\/div><\/label><div class=\"acc\" style=\"border:1px solid #006edc\">\n<p><span data-color=\"#ffa500\" style=\"background: linear-gradient(transparent 60%,rgba(255, 165, 0, 0.7) 0);\" class=\"vk_highlighter\">S. Kiyohara<\/span>, <span data-color=\"#ffa500\" style=\"background: linear-gradient(transparent 60%,rgba(255, 165, 0, 0.7) 0);\" class=\"vk_highlighter\">C. Shibui<\/span>, <span data-color=\"#ffa500\" style=\"background: linear-gradient(transparent 60%,rgba(255, 165, 0, 0.7) 0);\" class=\"vk_highlighter\">S. Bae<\/span>, and\u00a0<mark style=\"background-color:rgba(0, 0, 0, 0)\" class=\"has-inline-color has-orange-color\"><span data-color=\"#ffa500\" style=\"background: linear-gradient(transparent 60%,rgba(255, 165, 0, 0.7) 0);\" class=\"vk_highlighter\">Y. Kumagai<\/span><\/mark><br>\u201cMachine-Learning Prediction of Charged-Defect Formation Energies from Crystal Structures&#8221;<br><a href=\"https:\/\/journals.aps.org\/prl\/abstract\/10.1103\/h66h-y5k6\">Phys. Rev. Lett 135, 246101 (2025)<\/a><br><br>K. Wachi, M. Makizawa, T. Aihara, <span data-color=\"#ffa500\" style=\"background: linear-gradient(transparent 60%,rgba(255, 165, 0, 0.7) 0);\" class=\"vk_highlighter\">S. Kiyohara<\/span>, <span data-color=\"#ffa500\" style=\"background: linear-gradient(transparent 60%,rgba(255, 165, 0, 0.7) 0);\" class=\"vk_highlighter\">Y. Kumagai<\/span>, and K. Kamata<br>&#8220;Oxygen Defect Engineering of Hexagonal Perovskite Oxides to Boost Catalytic Performance for Aerobic Oxidation of Sulfides to Sulfones&#8221;<br><a href=\"https:\/\/advanced.onlinelibrary.wiley.com\/doi\/10.1002\/adfm.202425452\">Adv. Funct. Mater. , 35, 2425452, (2025).<\/a><\/p>\n\n\n\n<p><span data-color=\"#ffa500\" style=\"background: linear-gradient(transparent 60%,rgba(255, 165, 0, 0.7) 0);\" class=\"vk_highlighter\"><span data-color=\"#ffa500\" style=\"background: linear-gradient(transparent 60%,rgba(255, 165, 0, 0.7) 0);\" class=\"vk_highlighter\">R. <span data-color=\"#ffa500\" style=\"background: linear-gradient(transparent 60%,rgba(255, 165, 0, 0.7) 0);\" class=\"vk_highlighter\">Costa-Amaral<\/span><\/span><\/span>, <span data-color=\"#ffa500\" style=\"background: linear-gradient(transparent 60%,rgba(255, 165, 0, 0.7) 0);\" class=\"vk_highlighter\"><span data-color=\"#ffa500\" style=\"background: linear-gradient(transparent 60%,rgba(255, 165, 0, 0.7) 0);\" class=\"vk_highlighter\"><span data-color=\"#ffa500\" style=\"background: linear-gradient(transparent 60%,rgba(255, 165, 0, 0.7) 0);\" class=\"vk_highlighter\">S. Bae<\/span><\/span><\/span>, <span data-color=\"#ffa500\" style=\"background: linear-gradient(transparent 60%,rgba(255, 165, 0, 0.7) 0);\" class=\"vk_highlighter\"><span data-color=\"#ffa500\" style=\"background: linear-gradient(transparent 60%,rgba(255, 165, 0, 0.7) 0);\" class=\"vk_highlighter\">V. T. N. Huyen<\/span><\/span>, and <span data-color=\"#ffa500\" style=\"background: linear-gradient(transparent 60%,rgba(255, 165, 0, 0.7) 0);\" class=\"vk_highlighter\">Y. Kumagai<\/span><br>&#8220;Exploring Intrinsic and Extrinsic p-Type Dopability of Atomically Thin \u03b2-TeO<sub>2<\/sub> from First Principles&#8221;<br><a href=\"https:\/\/pubs.acs.org\/doi\/full\/10.1021\/acsami.4c17868\" data-type=\"link\" data-id=\"https:\/\/pubs.acs.org\/doi\/full\/10.1021\/acsami.4c17868\">ACS Appl. Mater. Interfaces,&nbsp;<strong>17<\/strong>, 1, 1605\u20131614, (2025).<\/a><br><br><span data-color=\"#ffa500\" style=\"background: linear-gradient(transparent 60%,rgba(255, 165, 0, 0.7) 0);\" class=\"vk_highlighter\">S. Kiyohara<\/span> and <span data-color=\"#ffa500\" style=\"background: linear-gradient(transparent 60%,rgba(255, 165, 0, 0.7) 0);\" class=\"vk_highlighter\">Y. Kumagai<\/span><br>&#8220;Bayesian Optimization with Gaussian Processes Assisted by DeepLearning for Material Designs&#8221;<br><a href=\"https:\/\/pubs.acs.org\/doi\/full\/10.1021\/acs.jpclett.5c00592\" data-type=\"link\" data-id=\"https:\/\/pubs.acs.org\/doi\/full\/10.1021\/acs.jpclett.5c00592\">J. Phys. Chem. Lett., <strong>16<\/strong>, 5244-5251 (2025).<\/a><\/p>\n<\/div><\/div>\n\n\n\n<div class=\"wp-block-luxe-blocks-accordion\" style=\"margin-top:10px;margin-bottom:30px\"><input id=\"6703d23a89a53ee9fa484c12f56d\" class=\"acb\" type=\"checkbox\" style=\"display:none\"\/><label class=\"acl\" for=\"6703d23a89a53ee9fa484c12f56d\" style=\"color:#fff;background-color:#006edc;border:1px solid #006edc;display:flex;margin:0\"><div class=\"act\" style=\"padding:5px 15px;flex:1 0\"><span>2024<\/span><\/div><div class=\"aci\" style=\"margin:5px 0;padding:0 15px;border-left:1px solid #fff\"><\/div><\/label><div class=\"acc\" style=\"border:1px solid #006edc\">\n<p><span data-color=\"#ffa500\" style=\"background: linear-gradient(transparent 60%,rgba(255, 165, 0, 0.7) 0);\" class=\"vk_highlighter\"><span data-color=\"#ffa500\" style=\"background: linear-gradient(transparent 60%,rgba(255, 165, 0, 0.7) 0);\" class=\"vk_highlighter\">S. Bae<\/span><\/span>, <span data-color=\"#ffa500\" style=\"background: linear-gradient(transparent 60%,rgba(255, 165, 0, 0.7) 0);\" class=\"vk_highlighter\">I. Miyamoto<\/span>, <span data-color=\"#ffa500\" style=\"background: linear-gradient(transparent 60%,rgba(255, 165, 0, 0.7) 0);\" class=\"vk_highlighter\">S. Kiyohara<\/span>, and <span data-color=\"#ffa500\" style=\"background: linear-gradient(transparent 60%,rgba(255, 165, 0, 0.7) 0);\" class=\"vk_highlighter\">Y. Kumagai<\/span><br>&#8220;Universal Polaronic Behavior in Elemental Doping of MoS<sub>2<\/sub> from First-Principles&#8221;<br><a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acsnano.4c08366\">ACS Nano <strong>18<\/strong>, 50, 33988\u201333997, (2024).<\/a><\/p>\n\n\n\n<p><span data-color=\"#ffa500\" style=\"background: linear-gradient(transparent 60%,rgba(255, 165, 0, 0.7) 0);\" class=\"vk_highlighter\">V. T. N. Huyen<\/span>, <span data-color=\"#ffa500\" style=\"background: linear-gradient(transparent 60%,rgba(255, 165, 0, 0.7) 0);\" class=\"vk_highlighter\">S. Bae<\/span> , <span data-color=\"#ffa500\" style=\"background: linear-gradient(transparent 60%,rgba(255, 165, 0, 0.7) 0);\" class=\"vk_highlighter\">R. Costa-Amaral<\/span>, and <span data-color=\"#ffa500\" style=\"background: linear-gradient(transparent 60%,rgba(255, 165, 0, 0.7) 0);\" class=\"vk_highlighter\">Y. Kumagai<\/span><br>&#8220;Native defects and p-type dopability in transparent \u03b2-TeO2: A first-principles study&#8221;<br><a href=\"https:\/\/journals.aps.org\/prapplied\/abstract\/10.1103\/PhysRevApplied.22.044065\">Phys. Rev. Applied <strong>22<\/strong>, 044065 (2024).<\/a><\/p>\n\n\n\n<p><span data-color=\"#ffa500\" style=\"background: linear-gradient(transparent 60%,rgba(255, 165, 0, 0.7) 0);\" class=\"vk_highlighter\">S. Kiyohara<\/span>, T. Tsuru, and <span data-color=\"#ffa500\" style=\"background: linear-gradient(transparent 60%,rgba(255, 165, 0, 0.7) 0);\" class=\"vk_highlighter\">Y. Kumagai<\/span><br>&#8220;First-principles calculations on dislocations in MgO&#8221;<br><a href=\"https:\/\/www.tandfonline.com\/doi\/full\/10.1080\/14686996.2024.2393567?scroll=top&amp;needAccess=true#abstract\">STAM <strong>25<\/strong>, 1, 2393567 (2024).<\/a><\/p>\n\n\n\n<p>A. Matsuda, T. Aihara, <span class=\"luxe-hilight-orange\">S. Kiyohara<\/span>, <span class=\"luxe-hilight-orange\">Y. Kumagai<\/span>, M. Hara, K. Kamata<br>&#8220;Copper Phosphate Nanostructures as Catalysts for the Direct Methane Oxidation&#8221;<br><a href=\"https:\/\/pubs.acs.org\/doi\/full\/10.1021\/acsanm.4c00549?ref=utm_source%3Dpubsw&amp;utm_campaign=IC004_ST0004D_T000549_OA_Microsite_LP&amp;src=IC004_ST0004D_T000549_OA_Microsite_LP&amp;utm_medium=web\">ACS Appl. Nano Mater., 7, 9, 10155\u201310167, (2024).<\/a><br>collaboration with Kamaga Group@Tokyo Tech.<\/p>\n\n\n\n<p><span class=\"luxe-hilight-orange\">Y. Kumagai<\/span><br>\u201cCorrections on formation energies and eigenvalues of point defect calculations in two-dimensional materials\u201d<br><a href=\"https:\/\/journals.aps.org\/prb\/abstract\/10.1103\/PhysRevB.109.054106\">Phys. Rev. B&nbsp;<strong>109<\/strong>, 054106 (2024).<\/a><br>(The correction method can be used by <a href=\"https:\/\/github.com\/kumagai-group\/pydefect_2d\">PYDEFECT_2D<\/a>.)<\/p>\n\n\n\n<p><\/p>\n\n\n\n<p><\/p>\n<\/div><\/div>\n\n\n\n<div class=\"wp-block-luxe-blocks-accordion\" style=\"margin-top:10px;margin-bottom:30px\"><input id=\"7f3ce29d76523dd7f7d06655b760\" class=\"acb\" type=\"checkbox\" style=\"display:none\"\/><label class=\"acl\" for=\"7f3ce29d76523dd7f7d06655b760\" style=\"color:#fff;background-color:#006edc;border:1px solid #006edc;display:flex;margin:0\"><div class=\"act\" style=\"padding:5px 15px;flex:1 0\"><span>2023<\/span><\/div><div class=\"aci\" style=\"margin:5px 0;padding:0 15px;border-left:1px solid #fff\"><\/div><\/label><div class=\"acc\" style=\"border:1px solid #006edc\">\n<p><span class=\"luxe-hilight-orange\">Y. Kumagai<\/span>, S. R. Kavanagh, I. Suzuki, T. Omata, A. Walsh, D. O. Scanlon, and H. Morito<br>\u201cAlkali Mono-Pnictides: A New Class of Photovoltaic Materials by Element Mutation\u201d<br><a href=\"https:\/\/journals.aps.org\/prxenergy\/abstract\/10.1103\/PRXEnergy.2.043002\">PRX Energy <strong>2<\/strong>, 043002 (2023).<\/a><\/p>\n\n\n\n<p><\/p>\n\n\n\n<p><span class=\"luxe-hilight-orange\">Y. Kumagai<\/span><br>\u201cFinite-size corrections to defect energetics along one-dimensional configuration coordinate\u201d<br><a href=\"https:\/\/journals.aps.org\/prb\/abstract\/10.1103\/PhysRevB.107.L220101\">Phys. Rev. B&nbsp;<strong>107<\/strong>, L220101 (2023).<\/a><\/p>\n\n\n\n<p><\/p>\n\n\n\n<p>Takafumi Yamamoto,&nbsp;Shogo Kawaguchi,&nbsp;Taiki Kosuge,&nbsp;Akira Sugai,&nbsp;Naoki Tsunoda,&nbsp;<span class=\"luxe-hilight-orange\">Yu Kumagai,<\/span>&nbsp;Kosuke Beppu,&nbsp;Takuya Ohmi,&nbsp;Teppei Nagase,&nbsp;Kotaro Higashi,&nbsp;Kazuo Kato,&nbsp;Kiyofumi Nitta,&nbsp;Tomoya Uruga,&nbsp;Seiji Yamazoe,&nbsp;Fumiyasu Oba,&nbsp;Tsunehiro Tanaka,&nbsp;Masaki Azuma,&nbsp;Saburo Hosokawa,<br>&#8220;Emergence of Dynamically-Disordered Phases During Fast Oxygen Deintercalation Reaction of Layered Perovskite&#8221;<br><a href=\"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/advs.202301876\">Advanced Science 2301876 (2023).<\/a><\/p>\n\n\n\n<p><\/p>\n\n\n\n<p>Takeshi Aihara, Wataru Aoki, <span class=\"luxe-hilight-orange\">Shin Kiyohara<\/span>, <span class=\"luxe-hilight-orange\">Yu Kumagai<\/span>, Keigo Kamata, Michikazu Hara<br>&#8220;Nanosized Ti-Based Perovskite Oxides as Acid\u2013Base Bifunctional Catalysts for Cyanosilylation of Carbonyl Compounds&#8221;<br><a href=\"https:\/\/pubs.acs.org\/doi\/full\/10.1021\/acsami.3c01629\">ACS Applied Materials &amp; Interfaces <strong>15<\/strong>(14) 17957-17968 (2023).<\/a><\/p>\n\n\n\n<p><\/p>\n\n\n\n<p><span class=\"luxe-hilight-orange\">Y. Kumagai<\/span><br>\u201cComputational Screening of&nbsp;<em>p<\/em>-Type Transparent Conducting Oxides Using the Optical Absorption Spectra and Oxygen-Vacancy Formation Energies\u201d<br><a href=\"https:\/\/journals.aps.org\/prapplied\/abstract\/10.1103\/PhysRevApplied.19.034063\">Phys. Rev. Applied&nbsp;<strong>19<\/strong>, 034063 (2023).\u3000<\/a><\/p>\n<\/div><\/div>\n\n\n\n<div class=\"wp-block-luxe-blocks-accordion\" style=\"margin-top:10px;margin-bottom:30px\"><input id=\"0e718dcda80b11bdf6500a09fec0\" class=\"acb\" type=\"checkbox\" style=\"display:none\"\/><label class=\"acl\" for=\"0e718dcda80b11bdf6500a09fec0\" style=\"color:#fff;background-color:#006edc;border:1px solid #006edc;display:flex;margin:0\"><div class=\"act\" style=\"padding:5px 15px;flex:1 0\"><span>2022<\/span><\/div><div class=\"aci\" style=\"margin:5px 0;padding:0 15px;border-left:1px solid #fff\"><\/div><\/label><div class=\"acc\" style=\"border:1px solid #006edc\">\n<p>K. Matsuzaki*, N. Tsunoda, <span class=\"luxe-hilight-orange\">Y. Kumagai<\/span>*, Y. Tang, K. Nomura, F. Oba, and H. Hosono*<br>\u201cHole-Doping to a Cu(I)-Based Semiconductor with an Isovalent Cation: Utilizing a Complex Defect as a Shallow Acceptor\u201d<br><em>J. Am. Chem. Soc.,<\/em>&nbsp;144&nbsp;(2022) 16572\u201316578.\u3000<\/p>\n\n\n\n<p><a href=\"https:\/\/pubs.acs.org\/doi\/full\/10.1021\/jacs.2c06283\">https:\/\/pubs.acs.org\/doi\/full\/10.1021\/jacs.2c06283<\/a><\/p>\n<\/div><\/div>\n\n\n\n<div class=\"wp-block-luxe-blocks-accordion\" style=\"margin-top:10px;margin-bottom:30px\"><input id=\"f100804fd924d79f2de53e204eaa\" class=\"acb\" type=\"checkbox\" style=\"display:none\"\/><label class=\"acl\" for=\"f100804fd924d79f2de53e204eaa\" style=\"color:#fff;background-color:#000080;border:1px solid #000080;display:flex;margin:0\"><div class=\"act\" style=\"padding:5px 15px;flex:1 0\"><span>Before 2022<\/span><\/div><div class=\"aci\" style=\"margin:5px 0;padding:0 15px;border-left:1px solid #fff\"><\/div><\/label><div class=\"acc\" style=\"border:1px solid #006edc\">\n<p>Yu Kumagai <span style=\"color: #000080\" class=\"text-color\">\u25c6<\/span><a href=\"https:\/\/scholar.google.com\/citations?user=xST4MSEAAAAJ&amp;hl=ja\" data-type=\"URL\" data-id=\"https:\/\/scholar.google.com\/citations?user=xST4MSEAAAAJ&amp;hl=ja\">Google Scholar<\/a><\/p>\n\n\n\n<p>Shin Kiyohara <span style=\"color: #000080\" class=\"text-color\">\u25c6<a href=\"https:\/\/scholar.google.co.jp\/citations?hl=ja&amp;user=PtwI5oMAAAAJ&amp;view_op=list_works&amp;gmla=AJsN-F63W-xMB6T7Qo7tZjq5yvRmlKHHhSPopfkZVbCgEkdnbgCSOYZKqXnshAY58oQilu0yYQdvjuvXUbbTnOvpDPoY0MEIiML87Nm8bAbObcfiNpewnohuuVujdnjlQ-1tDeG_Tf6L\">Google Scholar<\/a><\/span><\/p>\n\n\n\n<p>Soungmin Bae \u25c6<a href=\"https:\/\/scholar.google.com.vn\/citations?user=RKXiXSAAAAAJ&amp;hl=vi\">Google Scholar<\/a><\/p>\n<\/div><\/div>\n","protected":false},"excerpt":{"rendered":"","protected":false},"author":1,"featured_media":0,"parent":132,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":"","_locale":"en_US","_original_post":"http:\/\/kumagailab.imr.tohoku.ac.jp\/?page_id=80"},"_links":{"self":[{"href":"https:\/\/kumagailab.imr.tohoku.ac.jp\/wp-json\/wp\/v2\/pages\/134"}],"collection":[{"href":"https:\/\/kumagailab.imr.tohoku.ac.jp\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/kumagailab.imr.tohoku.ac.jp\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/kumagailab.imr.tohoku.ac.jp\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/kumagailab.imr.tohoku.ac.jp\/wp-json\/wp\/v2\/comments?post=134"}],"version-history":[{"count":26,"href":"https:\/\/kumagailab.imr.tohoku.ac.jp\/wp-json\/wp\/v2\/pages\/134\/revisions"}],"predecessor-version":[{"id":1281,"href":"https:\/\/kumagailab.imr.tohoku.ac.jp\/wp-json\/wp\/v2\/pages\/134\/revisions\/1281"}],"up":[{"embeddable":true,"href":"https:\/\/kumagailab.imr.tohoku.ac.jp\/wp-json\/wp\/v2\/pages\/132"}],"wp:attachment":[{"href":"https:\/\/kumagailab.imr.tohoku.ac.jp\/wp-json\/wp\/v2\/media?parent=134"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}