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First-principles calculation of the lattice thermal conductivities of α-, β-, and γ-SiN
Kazuyoshi Tatsumi, Atsushi Togo, Isao Tanaka
Lattice thermal conductivities (LTCs) of α-, β-, and γ-SiN single crystals are investigated from ab initio anharmonic lattice dynamics, within the single-mode relaxation-ti…
Representation of compounds for machine-learning prediction of physical properties
Atsuto Seko, Hiroyuki Hayashi, Keita Nakayama +2
The representations of a compound, called "descriptors" or "features", play an essential role in constructing a machine-learning model of its physical properties. In this study, we…
Mode-decomposition based on crystallographic symmetry in the band-unfolding method
Yuji Ikeda, Abel Carreras, Atsuto Seko +2
The band-unfolding method is widely used to calculate the effective band structures of a disordered system from its supercell model. The unfolded band structures show the crystallo…
Suppression of lattice thermal conductivity by mass-conserving cation mutation in multi-component semiconductors
Taizo Shibuya, Jonathan M. Skelton, Adam J. Jackson +4
In semiconductors almost all heat is conducted by phonons (lattice vibrations), which is limited by their quasi-particle lifetimes. Phonon-phonon interactions represent scattering…
ω structure in steel: a first-principles study
Yuji Ikeda, Isao Tanaka
Recent experimental works reported observation of the ω structure in steel. Here, stability of the ω structure in steel is investigated based on first-principles with special inter…
Band structure diagram paths based on crystallography
Yoyo Hinuma, Giovanni Pizzi, Yu Kumagai +2
Systematic and automatic calculations of the electronic band structure are a crucial component of computationally-driven high-throughput materials screening. An algorithm, for any…