Gaal-Nagy, Katalin (2008) Accelerating ab initio calculation of phonon dispersion curves: q-point convergence. PHYSICAL REVIEW B, 77 (2): 024309. ISSN 1098-0121, 1550-235X
Full text not available from this repository. (Request a copy)Abstract
I present a scheme for describing the long-range interatomic force constants, which is more accurate than the procedure which is commonly used within plane-wave based density-functional perturbation-theory calculations. The scheme is based on the inclusion of a q-point grid which is denser in a restricted region around the center of the Brillouin zone than in the remaining parts, although the scheme is applicable to other regions. I have tested the validity of the procedure in the case of high-pressure body-centered tetragonal and simple hexagonal phases of bulk silicon.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | FUNCTIONAL PERTURBATION-THEORY; HIGH-PRESSURE; LATTICE-DYNAMICS; PHASE-TRANSITION; ELECTRON-GAS; SI; SEMICONDUCTORS; SOLIDS; METALS; |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 23 Nov 2020 09:20 |
| Last Modified: | 23 Nov 2020 09:20 |
| URI: | https://pred.uni-regensburg.de/id/eprint/31755 |
Actions (login required)
 |
View Item |
