Ground state properties of heavy alkali halides
Materials Science
2009-10-31 v1
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.
Keywords
Cite
@article{arxiv.cond-mat/9801031,
title = {Ground state properties of heavy alkali halides},
author = {Klaus Doll and Hermann Stoll},
journal= {arXiv preprint arXiv:cond-mat/9801031},
year = {2009}
}
Comments
accepted by Phys. Rev. B