PHON: A program to calculate phonons using the small displacement method

  title={PHON: A program to calculate phonons using the small displacement method},
  author={D. Alf{\'e}},
  journal={Comput. Phys. Commun.},
  • D. Alfé
  • Published 2009
  • Physics, Computer Science
  • Comput. Phys. Commun.
The program phon calculates force constant matrices and phonon frequencies in crystals. From the frequencies it also calculates various thermodynamic quantities, like the Helmholtz free energy, the entropy, the specific heat and the internal energy of the harmonic crystal. The procedure is based on the small displacement method, and can be used in combination with any program capable to calculate forces on the atoms of the crystal. In order to examine the usability of the method, I present here… Expand
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