Year: 2004
Type: preprint
Abstract: 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.
Source: arXiv (Cornell University)
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W1661141287