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Chemical-substitution-driven giant anomalous Hall and Nernst effects in magnetic cubic Heusler compounds
Guangzong Xing, Keisuke Masuda, Terumasa Tadano +1
Chemical substitution efficiently optimizes the physical properties of Heusler compounds, especially their anomalous transport properties, including anomalous Hall conductivity (AH…
First-principles prediction of phase transition of YCo from self-consistent phonon calculations
Guangzong Xing, Yoshio Miura, Terumasa Tadano
Recent theoretical study has shown that the hexagonal YCo is dynamically unstable and distorts into a stable orthorhombic structure. In this study, we show theoretically that t…
Full optimization of quasiharmonic free energy with anharmonic lattice model: Application to thermal expansion and pyroelectricity of wurtzite GaN and ZnO
Ryota Masuki, Takuya Nomoto, Ryotaro Arita +1
We present a theory and a calculation scheme of structural optimization at finite temperatures within the quasiharmonic approximation (QHA). The theory is based on an efficient sch…
Implementation strategies in phonopy and phono3py
Atsushi Togo, Laurent Chaput, Terumasa Tadano +1
Scientific simulation codes are public property sustained by the community. Modern technology allows anyone to join scientific software projects, from anywhere, remotely via the in…