77 citations · 193 across the 5 of their papers we have counts for
5 papers
Group-theoretical high-order rotational invariants for structural representations: Application to linearized machine learning interatomic potential
Atsuto Seko, Atsushi Togo, Isao Tanaka
Many rotational invariants for crystal structure representations have been used to describe the structure-property relationship by machine learning. The machine learning interatomi…
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…
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…