Takeo Fujii, Kazuaki Toyoura, Tetsuya Uda, Shusuke Kasamatsu. Theoretical study on proton diffusivity in Y-doped BaZrO3 with realistic dopant configurations. Physical Chemistry Chemical Physics. 2021
Yusuke Ogura, Tatsuya Yokoi, Kazuaki Toyoura, Katsuyuki Matsunaga. First-principles analysis of oxide-ion conduction mechanism in neodymium silicate. Solid State Ionics. 2020. 355
Inatsu Yu, Sugita Daisuke, Toyoura Kazuaki, Takeuchi Ichiro. Active learning for enumerating local minima based on Gaussian process derivatives. arXiv preprint arXiv:1903.03279. 2019
K. Toyoura, J. Terasaka, A. Nakamura, K. Matsunaga. A First-Principles Study on Proton and Hydroxide-Ion Conduction in Acceptor- and Donner-Doped Tin Pyrophosphate. AMTC Letters. 2016. 5. 86-87
A. Nakamura, K. Yasufuku, Y. Furushima, K. Toyoura, K. Matsunaga. Room-temperature deformation behavior of SrTiO3 single crystals with different chemical compositions. AMTC Letters. 2016. 5. 184-185
M. Ukita, K. Toyoura, A. Nakamura, K. Matsunaga. Atomic structure and energy of {001}<110> edge dislocations in AgCl and NaCl: A first principles study. AMTC Letters. 2016. 5. 126-127
Y. Furushima, A. Nakamura, E. Tochigi, Y. Ikuhara, K. Toyoura, K. Matsunaga. Dislocation structures at (0001)/<112-0> low-angle tilt grain boundaries in lithium niobate. AMTC Letters. 2016. 5. 40-41
Kousuke SAWADA, Atsutomo NAKAMURA, Eita TOCHIGI, Kazuaki TOYOURA, Yuichi IKUHARA, Katsuyuki MATSUNAGA. Dislocation structure and segregation behavior at a (110)/[001] low-angle tilt grain boundary in magnesium oxide. The Proceedings of the Materials and Mechanics Conference. 2016. 2016. 0. OS11
First-Principles study of proton incorporation and transfer mechanism in lanthanum arsenate
(The 19th International Conference on Solid State Ionics 2013)
Proton diffusivity in lanthanum phosphates - A first principles study
(IUMRS-International Conference on Electronic Materials (IUMRS-ICEM 2012) 2012)
Anisotropic proton diffusivity in lanthanum phosphates
(the 16th edition of the international conference "Solid State Protonic Conductors" (SSPC16) 2012)
Proton transfer mechanism in lanthanum orthophosphate
(The 3rd International Symposium on Advanced Microscopy and Theoretical Calculations (AMTC3) 2012)
Correlation between crystal structures and proton conduction in lanthanum phosphates - A first principles study
(2011)