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7 papers
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…
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…
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…
Phonon softening in paramagnetic bcc Fe and relationship with pressure-induced phase transition
Yuji Ikeda, Atsuto Seko, Atsushi Togo +1
Structural stability of paramagnetic (PM) body-centered cubic (bcc) Fe under pressure is investigated based on first-principles phonon calculations. Spin configurations of the PM p…
Special quasirandom structure in heterovalent ionic systems
Atsuto Seko, Isao Tanaka
The use of a special quasirandom structure (SQS) is a rational and efficient way to approximate random alloys. A wide variety of physical properties of metallic and semiconductor r…
Efficient determination of alloy ground-state structures
Atsuto Seko, Kazuki Shitara, Isao Tanaka
We propose an efficient approach to accurately finding the ground-state structures in alloys based on the cluster expansion method. In this approach, a small number of candidate gr…