121 citations · 306 across the 8 of their papers we have counts for
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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…
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…