Article-Journal

非調和効果を取り込める新しいフォノン計算ツールの開発
Cite Journal link
Materials design of dynamically stable $d^9$ layered nickelates
Motivated by the recent discovery of superconductivity in the Sr-doped layered nickelate NdNiO2, we perform a systematic computational …
Cite Journal link arXiv
Quantum crystal structure in the 250-kelvin superconducting lanthanum hydride
The discovery of superconductivity at 200 kelvin in the hydrogen sulfide system at high pressures1 demonstrated the potential of …
Cite Journal link arXiv プレスリリース
非調和フォノン物性の第一原理計算
The first-principles phonon calculation is a powerful tool for understanding and predicting phonon dynamics in solids. However, the …
Cite Journal link
Formation of a two-dimensional single-component correlated electron system and band engineering in the nickelate superconductor NdNiO2
Motivated by the recent experimental discovery of superconductivity in the infinite-layer nickelate Nd0.8Sr0.2NiO2 [Li , Nature …
Cite Journal link arXiv Phys.org article
First-principles study of phonon anharmonicity and negative thermal expansion in ScF$_3$
The microscopic origin of the large negative thermal expansion of cubic scandium trifluorides (ScF3) is investigated by performing a …
Cite Journal link arXiv
$\textit{Ab initio}$ derivation of effective Hamiltonian for La$_2$CuO$_4$/La$_{1.55}$Sr$_{0.45}$CuO$_4$ heterostructure
We formulate a method of deriving effective low-energy Hamiltonian for nonperiodic systems such as interfaces for strongly correlated …
Cite Journal link arXiv
Ab initio prediction of structural phase-transition temperature of SrTiO$_3$ from finite-temperature phonon calculation
o̧pyright 2019 The Ceramic Society of Japan. All rights reserved. The cubic-to-tetragonal phase transition temperature Tc of SrTiO3 is …
Cite Journal link
First-Principles Lattice Dynamics Method for Strongly Anharmonic Crystals
We review our recent development of a first-principles lattice dynamics method that can treat anharmonic effects nonperturbatively. The …
Cite Journal link arXiv
Quartic Anharmonicity of Rattlers and Its Effect on Lattice Thermal Conductivity of Clathrates from First Principles
We investigate the role of the quartic anharmonicity in the lattice dynamics and thermal transport of the type-I clathrate …
Cite Journal link arXiv