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Ground state properties of heavy alkali halides

Klaus Doll·Hermann Stoll
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Abstract

We extend previous work on alkali halides by calculations for the heavy-atom species RbF, RbCl, LiBr, NaBr, KBr, RbBr, LiI, NaI, KI, and RbI. Relativistic effects are included by means of energy-consistent pseudopotentials, correlations are treated at the coupled-cluster level. A striking deficiency of the Hartree-Fock approach are lattice constants deviating by up to 7.5 % from experimental values which is reduced to a maximum error of 2.4 % by taking into account electron correlation. Besides, we provide ab-initio data for in-crystal polarizabilities and van der Waals coefficients.

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Klaus Doll, Hermann Stoll. 1998-01-06. Ground state properties of heavy alkali halides. https://doi.org/10.1103/physrevb.57.4327

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