Renormalized Phonon Microstructures at High Temperatures from First-Principles Calculations: Methodologies and Applications in Studying Strong Anharmonic Vibrations of Solids

Figure 3

Temperature dependence of (a) frequency shifts and (b) linewidths as FWHMs, of the Raman modes , , and of rutile . The solid and open symbols represent the experimental data from powder and single crystal samples, respectively. Solid curves are the theoretical fittings with a full calculation of the kinematics of three-phonon and four-phonon processes. The dashed curve was calculated without considering the frequency dependence of and the number of decay channels, at elevated temperatures. Reprinted figure with permission from Lan et al. [26]. Copyright by the American Physical Society.

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