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

Figure 1

Neutron weighted phonon DOS of rutile from experimental measurements at temperatures from 300 to 1373 K with an incident energy of 30 meV (black). The dashed spectrum corresponds to the experimental result at 300 K, shifted vertically for comparison at each temperature. Simulation results of peak 1 of phonon DOS from the QHA at 300 K and 1373 K are shown in green and compared with experimental spectra.