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

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