Cohesive properties of alkali halides
Materials Science
2009-10-30 v1
Abstract
We calculate cohesive properties of LiF, NaF, KF, LiCl, NaCl, and KCl with ab-initio quantum chemical methods. The coupled-cluster approach is used to correct the Hartree-Fock crystal results for correlations and to systematically improve cohesive energies, lattice constants and bulk moduli. After inclusion of correlations, we recover 95-98 % of the total cohesive energies. The lattice constants deviate from experiment by at most 1.1 %, bulk moduli by at most 8 %. We also find good agreement for spectroscopic properties of the corresponding diatomic molecules.
Keywords
Cite
@article{arxiv.cond-mat/9707218,
title = {Cohesive properties of alkali halides},
author = {Klaus Doll and Hermann Stoll},
journal= {arXiv preprint arXiv:cond-mat/9707218},
year = {2009}
}
Comments
LaTeX, 10 pages, 1 figure, accepted by Phys. Rev. B