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Effective Potentials and Crystalline State Properties of Some Fluorite‐Structure Crystals
Author(s) -
Dutt N.,
Kaur A. J.,
Shanker J.
Publication year - 1986
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221370207
Subject(s) - fluorite , bulk modulus , materials science , thermodynamics , dielectric , volume (thermodynamics) , crystal structure , mineralogy , crystallography , chemistry , physics , metallurgy , optoelectronics
Seven different potential forms for the overlap repulsive energy proposed by various investigators as reported in the literature are examined for the fluorite‐structure crystals, viz. CaF 2 , SrF 3 , BaF 2 , PbF 2 , Sr(NO 3 ) 2 , Ba(NO 3 ), and Pb(NI 3 ) 2 . A number of crystalline state properties such as cohesive energy, bulk modulus and its pressure derivatives, Grünesien und Anderson parameters, first and second order volume and pressure derivatives of dielectric constants are calculated using different potential functions. The results obtained are found to compare well with available experimental data, and also reveal the usefulness of the approach based on interionic potentials in predicting new results.