121 citations · 306 across the 8 of their papers we have counts for
8 papers
Lattice dynamics and ferroelectric properties of the nitride perovskite
Yue-Wen Fang, Craig A. J. Fisher, Akihide Kuwabara +5
Using first-principles calculations we examine the crystal structures and phase transitions of nitride perovskite LaWN. Lattice dynamics calculations indicate that the ground-s…
Hidden Ladder in SrMoO/SrTiO Superlattices: Experiments and Theoretical Calculations
Hiroshi Takatsu, Naoya Yamashina, Masayuki Ochi +6
A double-layered perovskite oxide SrMoO is considered a "hidden ladder" system with wide and narrow bands near the Fermi level, for which high- superconducti…
Facilitating {\it ab initio} configurational sampling of multicomponent solids using an on-lattice neural network model and active learning
Shusuke Kasamatsu, Yuichi Motoyama, Kazuyoshi Yoshimi +3
We propose a scheme for {\it ab initio} configurational sampling in multicomponent crystalline solids using Behler-Parinello type neural network potentials (NNPs) in an unconventio…
Negative-pressure-induced helimagnetism in ferromagnetic cubic perovskites SrBaCoO
H. Sakai, S. Yokoyama, A. Kuwabara +9
Helimagnetic materials are identified as promising for novel spintronic applications. Since helical spin order is manifested as a compromise of competing magnetic exchange interact…
Exploring a potential energy surface by machine learning for characterizing atomic transport
Kenta Kanamori, Kazuaki Toyoura, Junya Honda +7
We propose a machine-learning method for evaluating the potential barrier governing atomic transport based on the preferential selection of dominant points for the atomic transport…
On the Structural Origin of the Catalytic Properties of Inherently Strained Ultrasmall Decahedral Gold Nanoparticles
Michael Walsh, Kenta Yoshida, Akihide Kuwabara +3
A new mechanism for reactivity of multiply twinned gold nanoparticles resulting from their inherently strained structure provides a further explanation of the surprising catalytic…
A machine learning-based selective sampling procedure for identifying the low energy region in a potential energy surface: a case study on proton conduction in oxides
Kazuaki Toyoura, Daisuke Hirano, Atsuto Seko +5
In this paper, we propose a selective sampling procedure to preferentially evaluate a potential energy surface (PES) in a part of the configuration space governing a physical prope…
Ferroelectricity Driven by Twisting of Silicate Tetrahedral Chains
Hiroki Taniguchi, Akihide Kuwabara, Jungeun Kim +10
Conventional perovskite-type ferroelectrics are based on octahedral units of oxygen, and often comprise toxic Pb to achieve robust ferroelectricity. Here, we report the ferroelectr…