Dynamical Matrices and Interatomic-Force Constants from Wave-Commensurate Supercells
| dc.creator | Lawler, Hadley M. | |
| dc.creator | Chang, Eric K. | |
| dc.creator | Shirley, Eric L. | |
| dc.date | 2004-07-08 | |
| dc.date | 2004-07-13 | |
| dc.date.accessioned | 2026-07-07T02:59:07Z | |
| dc.date.available | 2026-07-07T02:59:07Z | |
| dc.description | 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. | |
| dc.description | 18 pages, 3 figures. v2 includes updated references | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0407221 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0407221 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/24384 | |
| dc.subject | Materials Science | |
| dc.title | Dynamical Matrices and Interatomic-Force Constants from Wave-Commensurate Supercells | |
| dc.type | text |