Papers
S. Bae, I. Miyamoto, S. Kiyohara, and Y. Kumagai
“Universal Polaronic Behavior in Elemental Doping of MoS2 from First-Principles"
ACS Nano, (2024).
V. T. N. Huyen, S. Bae , R. Costa-Amaral, and Y. Kumagai
“Native defects and p-type dopability in transparent β-TeO2: A first-principles study"
Phys. Rev. Applied 22, 044065 (2024).
S. Kiyohara, T. Tsuru, and Y. Kumagai
“First-principles calculations on dislocations in MgO"
STAM 25, 1, 2393567 (2024).
A. Matsuda, T. Aihara, S. Kiyohara, Y. Kumagai, M. Hara, K. Kamata
“Copper Phosphate Nanostructures as Catalysts for the Direct Methane Oxidation"
ACS Appl. Nano Mater., 7, 9, 10155–10167, (2024).
collaboration with Kamaga Group@Tokyo Tech.
Y. Kumagai
“Corrections on formation energies and eigenvalues of point defect calculations in two-dimensional materials”
Phys. Rev. B 109, 054106 (2024).
(The correction method can be used by PYDEFECT_2D.)
Y. Kumagai, S. R. Kavanagh, I. Suzuki, T. Omata, A. Walsh, D. O. Scanlon, and H. Morito,
“Alkali Mono-Pnictides: A New Class of Photovoltaic Materials by Element Mutation”
PRX Energy 2, 043002 (2023).
Y. Kumagai
“Finite-size corrections to defect energetics along one-dimensional configuration coordinate”
Phys. Rev. B 107, L220101 (2023).
Takafumi Yamamoto, Shogo Kawaguchi, Taiki Kosuge, Akira Sugai, Naoki Tsunoda, Yu Kumagai, Kosuke Beppu, Takuya Ohmi, Teppei Nagase, Kotaro Higashi, Kazuo Kato, Kiyofumi Nitta, Tomoya Uruga, Seiji Yamazoe, Fumiyasu Oba, Tsunehiro Tanaka, Masaki Azuma, Saburo Hosokawa,
“Emergence of Dynamically-Disordered Phases During Fast Oxygen Deintercalation Reaction of Layered Perovskite"
Advanced Science 2301876 (2023).
Takeshi Aihara, Wataru Aoki, Shin Kiyohara, Yu Kumagai, Keigo Kamata, Michikazu Hara
“Nanosized Ti-Based Perovskite Oxides as Acid–Base Bifunctional Catalysts for Cyanosilylation of Carbonyl Compounds"
ACS Applied Materials & Interfaces 15(14) 17957-17968 (2023).
Y. Kumagai
“Computational Screening of p-Type Transparent Conducting Oxides Using the Optical Absorption Spectra and Oxygen-Vacancy Formation Energies”
Phys. Rev. Applied 19, 034063 (2023).
K. Matsuzaki*, N. Tsunoda, Y. Kumagai*, Y. Tang, K. Nomura, F. Oba, and H. Hosono*
“Hole-Doping to a Cu(I)-Based Semiconductor with an Isovalent Cation: Utilizing a Complex Defect as a Shallow Acceptor”
J. Am. Chem. Soc., 144 (2022) 16572–16578.