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Categorization of surface polarity from a crystallographic approach
Yoyo Hinuma, Yu Kumagai, Fumiyasu Oba +1
With ab initio codes that employ three-dimensional periodic boundary conditions, the slab-and-vacuum model has proven invaluable for the derivation of energetic, atomistic, and ele…
First principles phonon calculations in materials science
Atsushi Togo, Isao Tanaka
Phonon plays essential roles in dynamical behaviors and thermal properties, which are central topics in fundamental issues of materials science. The importance of first principles…
Discovery of low thermal conductivity compounds with first-principles anharmonic lattice dynamics calculations and Bayesian optimization
Atsuto Seko, Atsushi Togo, Hiroyuki Hayashi +3
Compounds of low lattice thermal conductivity (LTC) are essential for seeking thermoelectric materials with high conversion efficiency. Some strategies have been used to decrease L…
Choice of basis vectors for conventional unit cells revisited
Yoyo Hinuma, Atsushi Togo, Hiroyuki Hayashi +1
Band diagrams often pass through special -vector points with "irrational" fractional coordinates such as some Brillouin zone vertices and centers of edges. Use of "stan…
First-principles interatomic potentials for ten elemental metals via compressed sensing
Atsuto Seko, Akira Takahashi, Isao Tanaka
Interatomic potentials have been widely used in atomistic simulations such as molecular dynamics. Recently, frameworks to construct accurate interatomic potentials that combine a s…
Distribution of phonon lifetime in Brillouin zone
Atsushi Togo, Laurent Chaput, Isao Tanaka
Lattice thermal conductivities of zincblende- and wurtzite-type compounds with 33 combinations of elements are calculated with the single-mode relaxation-time approximation and lin…