Vibrational properties of solids
The vibrational properties of a solid determine its thermodynamic properties, transport properties, such as phonon lifetimes, and response properties, such as ferroelelctric or piezoelectric responses. First-principles calculations based on the density functional peturbation theory (DFPT) can provide reliable information about the whole vibrational spectrum of the solid and linear and non-linear responses of the solid. Some examples of parameters that can be theoretically calculated by Kintech Lab include:
- phonon band structure
- effective Born charges
- interatomic force constants
- anharmonic phonon lifetimes
- piezoelectricity tensor
- thermodynamic properties: free energy, heat capacity and entropy