1.3k citations · 1.6k across the 7 of their papers we have counts for
7 papers
Continuous crossover between insulating ferroelectrics and the polar metals: \textit{Ab initio} calculation of structural phase transitions of LiO ( = Ta, W, Re, Os)
Ryota Masuki, Takuya Nomoto, Ryotaro Arita +1
Inspired by the recent discovery of a new polar metal LiReO by K. Murayama, \textit{et al}, we calculate the temperature()-dependent crystal structures of LiO3 with =…
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…
material design of Ag-based oxides for high- superconductor
Motoaki Hirayama, Michael Thobias Schmid, Terumasa Tadano +2
We propose silver-based oxides with layered perovskite structure as candidates of exhibiting intriguing feature of strongly correlated electrons. The compounds show unique covalenc…
Lattice dynamics and its effects on magnetocrystalline anisotropy energy of pristine and hole-doped YCo from first principles
Guangzong Xing, Yoshio Miura, Terumasa Tadano
We study the lattice dynamics effects on the phase stability and magnetocrystalline anisotropy (MCA) energy of CaCu-type YCo at finite temperatures using first-principles c…