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.
Ab-initio calculation of phonon dispersion curves : accelerating q-point convergence / K.E. Gaal Nagy. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 77:2(2008 Jan 23), pp. 024309.024309.1-024309.024309.7.
|Titolo:||Ab-initio calculation of phonon dispersion curves : accelerating q-point convergence|
GAAL NAGY, KATALIN ELISABETH (Primo)
|Parole Chiave:||ab initio calculations ; Brillouin zones ; density functional theory ; elemental semiconductors ; perturbation theory ; phonon dispersion relations ; silicon|
|Data di pubblicazione:||23-gen-2008|
|Digital Object Identifier (DOI):||http://dx.doi.org/10.1103/PhysRevB.77.024309|
|Appare nelle tipologie:||01 - Articolo su periodico|