Cohesive properties of alkali halides

TL;DR

This paper uses ab-initio quantum chemical methods, specifically coupled-cluster corrections, to accurately calculate the cohesive properties of various alkali halides, achieving high agreement with experimental data.

Contribution

It introduces a systematic approach to improve cohesive energy, lattice constants, and bulk moduli calculations of alkali halides using coupled-cluster methods.

Findings

Recovered 95-98% of cohesive energies

Lattice constants deviate by at most 1.1% from experiment

Bulk moduli deviate by at most 8% from experiment

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.