Quartic Anharmonicity of Rattlers and Its Effect on Lattice Thermal Conductivity of Clathrates from First Principles

Volume: 120, Issue: 10
Published: Mar 7, 2018
Abstract
We investigate the role of the quartic anharmonicity in lattice dynamics and thermal transport of type-I clathrate Ba_{8}a_{16}e_{30}based on \textit{ab initio} self-consistent phonon calculations. We show that the strong quartic anharmonicity of rattling guest atoms causes the hardening of vibrational frequencies of low-lying optical modes and thereby affects calculated lattice thermal conductivities \kappa_{L}significantly,...
Paper Details
Title
Quartic Anharmonicity of Rattlers and Its Effect on Lattice Thermal Conductivity of Clathrates from First Principles
Published Date
Mar 7, 2018
Volume
120
Issue
10
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