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Phys. Rev. B 51, 3391–3396 (1995)

Ab initio study of the structural properties of LiF, NaF, KF, LiCl, NaCl, and KCl

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M. Prencipe
Department of Mineralogical and Petrological Science, University of Torino, via V. Caluso 37, 10125 Torino, Italy

A. Zupan
Department of Physical and Environmental Chemistry, Jožef Stefan Institute, University of Ljubljana, Jamova 39, 61111 Ljubljana, Slovenia

R. Dovesi and E. Aprà
Department of Inorganic, Physical and Materials Chemistry, University of Torino, via Giuria 5, I-10125, Italy

V. R. Saunders
Daresbury Laboratory, Daresbury and Rutherford Appleton Laboratory, Daresbury, Warrington WA4 4AD, United Kingdon

Received 21 October 1994; published in the issue dated 1 February 1995

The lattice energy (LE), equilibrium lattice parameter (a0), elastic constants (Cij), and central-zone phonon frequencies (ν) of LiF, LiCl, NaF, NaCl, KF, and KCI 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=1/3(C11+2C12)], and ν, 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.

© 1995 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.51.3391
DOI:
10.1103/PhysRevB.51.3391
PACS:
61.20.Ja, 62.20.Dc, 63.20.-e
 
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