POLARIZATION EFFECTS IN THE AGBR INTERACTION POTENTIAL

Citation
Ch. Kiang et Wa. Goddard, POLARIZATION EFFECTS IN THE AGBR INTERACTION POTENTIAL, Journal of physical chemistry, 99(39), 1995, pp. 14334-14339
Citations number
34
Categorie Soggetti
Chemistry Physical
ISSN journal
00223654
Volume
99
Issue
39
Year of publication
1995
Pages
14334 - 14339
Database
ISI
SICI code
0022-3654(1995)99:39<14334:PEITAI>2.0.ZU;2-Q
Abstract
A pairwise additive interaction potential (including a shell model to account for ion polarizabilities) was developed for describing crystal line AgBr. It was constructed by fitting experimental data, including lattice constant, phonon frequencies at the Gamma and X points, dielec tric constant, cohesive energy, and elastic constants. The predicted r esults compare favorably with experimentally measured values. The infl uence of polarization effects on the various crystal properties is dis cussed.