2 papers
cond-mat.mtrl-sci2025
Anharmonic phonon renormalization and thermal transport in the type-I BaGaSn clathrate from first principles
Masato Ohnishi, Terumasa Tadano, Shinji Tsuneyuki +1
Effects of strong phonon anharmonicity of a type-I clathrate BaGaSn induced by quadruple-well potential of guest atoms were investigated. Phonon tra…
cond-mat.mtrl-sci2025
ALATDYN: a set of Anharmonic LATtice DYNamics codes to compute thermodynamic and thermal transport properties of crystalline solids
Keivan Esfarjani, Harold Stokes, Safoura Nayeb Sadeghi +6
We introduce a lattice dynamics package which calculates elastic, thermodynamic and thermal transport properties of crystalline materials from data on their force and potential ene…