Dielectric response of oxides in the weighted density approximation

Citation
N. Marzari et Dj. Singh, Dielectric response of oxides in the weighted density approximation, PHYS REV B, 62(19), 2000, pp. 12724-12729
Citations number
68
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICAL REVIEW B
ISSN journal
01631829 → ACNP
Volume
62
Issue
19
Year of publication
2000
Pages
12724 - 12729
Database
ISI
SICI code
0163-1829(20001115)62:19<12724:DROOIT>2.0.ZU;2-Z
Abstract
Calculations of the static dielectric response epsilon (infinity) of some s imple oxide and mixed transition-metal oxide insulators using the weighted density approximation are reported, including in particular the perovskites KNbO3, KTaO3, and BaTiO3. The results show that even though the weighted d ensity approximation makes only small changes to the local density band gap s, the values of epsilon (infinity) are consistently lowered, improving agr eement with experiment.