33 citations · 47 across the 5 of their papers we have counts for
5 papers
Factors determining surface oxygen vacancy formation energy in ternary spinel structure oxides with zinc
Yoyo Hinuma, Shinya Mine, Takashi Toyao +2
Spinel oxides are an important class of materials for heterogeneous catalysis including photocatalysis and electrocatalysis. The surface O vacancy formation energy (EOvac) is a cri…
Surface activation by electron scavenger metal nanorod adsorption on TiH2, TiC, TiN, and Ti2O3
Yoyo Hinuma, Shinya Mine, Takashi Toyao +2
Metal/oxide support perimeter sites are known to provide unique properties because the nearby metal changes the local environment on the support surface. In particular, the electro…
Comparison of Matlantis and VASP bulk formation and surface energies in metal hydrides, carbides, nitrides, oxides, and sulfides
Shinya Mine, Takashi Toyao, Ken-ichi Shimizu +1
Generic neural network potentials without forcing users to train potentials could result in significantly acceleration of total energy calculations. Takamoto et al. [Nat. Commun. (…
Stabilization of layered perovskite structures via strontium substitution in CaTiO revealed via elemental mapping
Kosuke Kurushima, Hiroshi Nakajima, Shinya Mine +5
Extensive studies have been performed on layered compounds, ranging from layered cuprates to van der Waals materials with critical issues of intergrowths and stacking faults. Howev…
Charged domain boundaries stabilized by translational symmetry breaking in the hybrid improper ferroelectric CaSrTiO
Hiroshi Nakajima, Kosuke Kurushima, Shinya Mine +5
Charged domain walls and boundaries in ferroelectric materials display distinct phenomena, such as an increased conductivity due to the accumulation of bound charges. Here, we repo…