1.5k citations · 5.8k across the 40 of their papers we have counts for
37 papers · 1 filter
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…
Vibrational Effects in X-ray Absorption Spectra of 2D Layered Materials
Weine Olovsson, Teruyasu Mizoguchi, Martin Magnuson +4
With the examples of the C -edge in graphite and the B -edge in hexagonal BN, we demonstrate the impact of vibrational coupling and lattice distortions on the X-ray absorptio…
: a software library for crystal symmetry search
Atsushi Togo, Kohei Shinohara, Isao Tanaka
A computer algorithm to search symmetries of crystal structures as implemented in the \texttt{spglib} code is described. An iterative algorithm is employed to robustly identify spa…
Lattice thermal conductivities of two SiO polymorphs by first-principles calculation and phonon Boltzmann transport equation
Keiyu Mizokami, Atsushi Togo, Isao Tanaka
Lattice thermal conductivities of two SiO polymorphs, i.e., -quartz (low) and -cristobalite (low), were studied using first-principles anharmonic phonon calculation and l…
Compositional descriptor-based recommender system accelerating the materials discovery
Atsuto Seko, Hiroyuki Hayashi, Isao Tanaka
Structures and properties of many inorganic compounds have been collected historically. However, it only covers a very small portion of possible inorganic crystals, which implies t…
Linearized machine-learning interatomic potentials for non-magnetic elemental metals: Limitation of pairwise descriptors and trend of predictive power
Akira Takahashi, Atsuto Seko, Isao Tanaka
Machine-learning interatomic potential (MLIP) has been of growing interest as a useful method to describe the energetics of systems of interest. In the present study, we examine th…