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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…
Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles
Jonathan Michael Skelton, Stephen C. Parker, Atsushi Togo +2
The lead chalcogenides represent an important family of functional materials, in particular due to the benchmark high-temperature thermoelectric performance of PbTe. A number of re…
A sparse representation for potential energy surface
Atsuto Seko, Akira Takahashi, Isao Tanaka
We propose a simple scheme to estimate potential energy surface (PES) with which the accuracy can be easily controlled and improved up to the level of the density functional theory…