Vibrational Spectroscopy

Experimental and calculated INS spectra of NaHF2.

CASTEP can compute vibrational (phonon) modes for metals and insulators using either density functional perturbation theory or supercells and finite displacements. Full use is made of space group symmetry. IR and Raman intensities can also be simulated.

For more information on vibrational properties in CASTEP see the following talks from the 2009 Castep workshop:

The a-CLIMAX package by A J Ramirez-Cuesta (ISIS) for simulating INS spectra from CASTEP calculations.

Key References

  • Variational density-functional perturbation theory for dielectrics and lattice dynamics K. Refson, P. R. Tulip and S. J Clark Phys. Rev. B 73, 155114 (2006)
  • S. Baroni et al (2001), Rev. Mod. Phys 73, 515
  • X. Gonze (1997) PRB 55 10377