Structure and nonlinear optical properties of cationic defects in amorphous silicon dioxide. 1. Cluster studies

Authors
Ferreira, AM Kurtz, HA Karna, SP
Citation
Am. Ferreira et al., Structure and nonlinear optical properties of cationic defects in amorphous silicon dioxide. 1. Cluster studies, J PHYS CH A, 104(20), 2000, pp. 4796-4800
Citations number
27
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY A
ISSN journal
10895639 → ACNP
Volume
104
Issue
20
Year of publication
2000
Pages
4796 - 4800
Database
ISI
SICI code
1089-5639(20000525)104:20<4796:SANOPO>2.0.ZU;2-F
Abstract
We present the first systematic ab initio study of cationic defects in a-Si O2. Cluster models are employed to show that the presence of cationic defec ts (H+, Li+, Be2+, Na+, and Mg2+) can have large effects on both the struct ure and (hyper)polarizabilities of the material. The interaction of the pro ton with the cluster model demonstrates that it is unique compared to the o ther group IA and IIA cations in the study.