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- Kyoto UniversityJP39 papers
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- Centre National de la Recherche ScientifiqueFR4 papers
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6 papers · 1 filter
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…
Application of machine learning potentials to predict grain boundary properties in fcc elemental metals
Takayuki Nishiyama, Atsuto Seko, Isao Tanaka
Accurate interatomic potentials are in high demand for large-scale atomistic simulations of materials that are prohibitively expensive by density functional theory (DFT) calculatio…
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…
Phonon structure of titanium under shear deformation along twinning mode
Atsushi Togo, Yuta Inoue, Isao Tanaka
We investigated phonon behavior of hexagonal close packed titanium under homogeneous shear deformation corresponding to the twinning mode using first-principles ca…
Suppressing dynamical diffraction artefacts in differential phase contrast scanning transmission electron microscopy of long-range electromagnetic fields via precession
T. Mawson, A. Nakamura, T. C. Petersen +5
In differential phase contrast scanning transmission electron microscopy (DPC-STEM), variability in dynamical diffraction resulting from changes in sample thickness and local cryst…
Derivative structure enumeration using binary decision diagram
Kohei Shinohara, Atsuto Seko, Takashi Horiyama +3
A derivative structure is a nonequivalent substitutional atomic configuration derived from a given primitive cell. The enumeration of derivative structures plays an essential role…