COMPUTER MODELING OF BALIF3 .1. INTERIONIC POTENTIALS AND INTRINSIC DEFECTS

Authors
JACKSON RA VALERIO MEG DELIMA JF
Citation
Ra. Jackson et al., COMPUTER MODELING OF BALIF3 .1. INTERIONIC POTENTIALS AND INTRINSIC DEFECTS, Journal of physics. Condensed matter, 8(50), 1996, pp. 10931-10937
Citations number
8
Categorie Soggetti
Physics, Condensed Matter
Journal title
Journal of physics. Condensed matter → ACNP
ISSN journal
09538984
Volume
8
Issue
50
Year of publication
1996
Pages
10931 - 10937
Database
ISI
SICI code
0953-8984(1996)8:50<10931:CMOB.I>2.0.ZU;2-T
Abstract
A computational study of BaLiF3 is presented. Interionic potentials ar e fined to experimental data and the resulting potentials used to calc ulate the defect behaviour. Energies of formation of basic defects are obtained and used to predict intrinsic disorder and to calculate acti vation energies for ion migration. This information is used to suggest the possible mechanisms involved in the ionic conductivity of the mat erial.