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M. Prencipe, A. Zupan, R. Dovesi, E. Apra, and V. R. Saunders
Ab-initio study of structural properties of LiF, NaF, KF, LiCl, NaCl, and KCl
, Phys. Rev. B 51, 3391-3396 (1995).
Abstract:
The lattice energy (LE), equilibrium lattice parameter (a0), elastic
constants (C$_{ij}$) and central zone phonon frequencies ($\nu$) of LiF,
LiCl, NaF, NaCl, KF, and KCl have been evaluated with CRYSTAL, a periodic
ab-initio Hartree-Fock Linear Combination of Atomic Orbitals
program. The mean error with respect to experiment is 5.7%, 3.4%,
14.6% and 8.8% for LE, a0, B (bulk modulus;
B=$\frac{1}{3}$(C$_{11}$+2C$_{12}$)), and $\nu$, respectively. The errors
increase systematically with increasing size of the cation or
anion. Correlation effects (both intraionic and
interionic) are the main reason for the discrepancies with respect to
experiment.