Electronic dielectric constants of insulators calculated by the polarization method

Citation
F. Bernardini et V. Fiorentini, Electronic dielectric constants of insulators calculated by the polarization method, PHYS REV B, 58(23), 1998, pp. 15292-15295
Citations number
30
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICAL REVIEW B-CONDENSED MATTER
ISSN journal
01631829 → ACNP
Volume
58
Issue
23
Year of publication
1998
Pages
15292 - 15295
Database
ISI
SICI code
0163-1829(199812)58:23<15292:EDCOIC>2.0.ZU;2-V
Abstract
We discuss a nonperturbative, technically straightforward, easy-to-use, and computationally affordable method, based on polarization theory, for the c alculation of the electronic dielectric constant of insulating solids at th e first-principles level. We apply the method to GaAs, AlAs, InN, SiC, ZnO, GaN, AlN, BeO, LiF, PbTiO3, and CaTiO3. The predicted epsilon(infinity)'s agree well with those given by density-functional perturbation theory (the reference theoretical treatment), and they are generally within less than 1 0% of experiment. [S0163-1829(98)09739-6].