Cohesive properties of alkali halides

Details Cohesive properties of alkali halides Cohesive properties of alkali halides

1997-07-21

arxiv.org/abs/cond-mat/9707218v1

Physics

Condensed Matter

Materials Science

LaTeX, 10 pages, 1 figure, accepted by Phys. Rev. B

Scientific paper

10.1103/PhysRevB.56.10121

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.

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