35 citations · 131 across the 8 of their papers we have counts for
8 papers
Finite-Temperature Structural Optimization of the Bilayer Nickelate Superconductor LaNiO
Ryoma Asai, Ryotaro Arita, Takumi Chida +3
We develop a first-principles framework for finite-temperature structural optimization that incorporates vibrational contributions to the free energy through anharmonic phonon theo…
Ab initio study on magnetism suppression, anharmonicity, rattling mode and superconductivity in ScTe (=Fe, Co, Ni)
Ming-Chun Jiang, Ryota Masuki, Guang-Yu Guo +1
We perform a systematic ab initio study on phonon-mediated superconductivity in the transition-metal-based superconductors ScTe ( = Fe, Co, Ni). Firstly, our charge ana…
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 =…
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…
Ab initio structural optimization at finite temperatures based on anharmonic phonon theory: Application to the structural phase transitions of BaTiO
Ryota Masuki, Takuya Nomoto, Ryotaro Arita +1
We formulate a first-principle scheme for structural optimization at finite temperature () based on the self-consistent phonon (SCP) theory, which accurately takes into account…
Tuning the Parity Mixing of Singlet-Septet Pairing in a Half-Heusler Superconductor
K. Ishihara, T. Takenaka, Y. Miao +12
In superconductors, electrons with spin form Cooper pairs whose spin structure is usually singlet () or triplet (). When the electronic structure near the F…
Anharmonic Grüneisen theory based on self-consistent phonon theory: Impact of phonon-phonon interaction neglected in the quasiharmonic theory
Ryota Masuki, Takuya Nomoto, Ryotaro Arita +1
We formulate a theory of thermal expansion based on the self-consistent phonon (SCP) theory, which nonperturbatively considers the anharmonic effect. We show that the Grünseisen fo…
Origin of anomalous temperature dependence of Nernst effect in narrow-gap semiconductors
Ryota Masuki, Takuya Nomoto, Ryotaro Arita
Based on the Boltzmann transport theory, we study the origin of the anomalous temperature dependence of the Nernst coefficient () due to the phonon-drag mechanism. For narrow-ga…