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cond-mat.mtrl-sci2017★ 222 cited
Quartic Anharmonicity of Rattlers and Its Effect on Lattice Thermal Conductivity of Clathrates from First Principles
Terumasa Tadano, Shinji Tsuneyuki
We investigate the role of the quartic anharmonicity in lattice dynamics and thermal transport of type-I clathrate BaGaGe based on \textit{ab initio} self-consi…
cond-mat.mtrl-sci2017★ 159 cited
First-Principles Lattice Dynamics Method for Strongly Anharmonic Crystals
Terumasa Tadano, Shinji Tsuneyuki
We review our recent development of a first-principles lattice dynamics method that can treat anharmonic effects nonperturbatively. The method is based on the self-consistent phono…