COMPUTER MODELING OF BALIF3 - II - DEFECTS PRODUCED BY DIVALENT DOPANTS

Authors
VALERIO MEG JACKSON RA DELIMA JF
Citation
Meg. Valerio et al., COMPUTER MODELING OF BALIF3 - II - DEFECTS PRODUCED BY DIVALENT DOPANTS, Journal of physics. Condensed matter, 10(15), 1998, pp. 3353-3358
Citations number
7
Categorie Soggetti
Physics, Condensed Matter
Journal title
Journal of physics. Condensed matter → ACNP
ISSN journal
09538984
Volume
10
Issue
15
Year of publication
1998
Pages
3353 - 3358
Database
ISI
SICI code
0953-8984(1998)10:15<3353:CMOB-I>2.0.ZU;2-X
Abstract
A computational study of the doping of BaLiF3 by divalent ions (Pb2+, Ni2+ and Co2+) is presented. The calculations provide information on t he energies involved in the doping process, and the consequent lattice relaxation. Predictions of the sites occupied by the dopant ions are made, which are supported by experimental results.