Dynamical Matrices and Interatomic-Force Constants from Wave-Commensurate Supercells

Details Dynamical Matrices and Interatomic-Force Constants from Wave-Commensurate Supercells Dynamical Matrices and Interatomic-Force Constants from Wave-Commensurate Supercells

2004-07-08

arxiv.org/abs/cond-mat/0407221v2

Physics

Condensed Matter

Materials Science

18 pages, 3 figures. v2 includes updated references

Scientific paper

We apply standard, first-principles calculations to a complete treatment of lattice dynamics in the harmonic approximation. The algorithm makes use of the straightforward ``frozen-phonon'' approach to the calculation of vibrational spectra and addresses some limitations of the method. Our prescription's validity is independent of crystal structure. It treats polar crystals in a general way, and it incorporates interatomic-force constants reaching beyond the supercell that is considered. For a range of materials, phonon dispersion exhibits the close agreement with experiment that is now characteristic of first-principles schemes. Results for graphite, Si and GaAs are presented.

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