Anharmonic terahertz dynamics characterisec with first-principles simulations

Anharmonicity in solid materials is a critical factor that dictates a number of observable phenomena, especially those that depend on temperature. However, characterising such interactions is difficult due to the nature in which they combine with other effects, both experimentally and theoretically. This work details how terahertz time-domain and low-frequency Raman spectroscopy, when combined with state-of-the-art computational techniques, can be used to extract critical anharmonic information that enhances understanding the temperature-dependant thermochemical and thermomechanical properties of crystalline solids.