Phys. Rev. B 57, 4327–4331 (1998)Ground-state properties of heavy alkali halidesReceived 23 September 1997; revised 12 November 1997; published in the issue dated 15 February 1998 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, and 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 are reduced to a maximum error of 2.4% by taking into account electron correlation. In addition, we provide ab initio data for in-crystal polarizabilities and van der Waals coefficients. © 1998 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.57.4327
DOI:
10.1103/PhysRevB.57.4327
PACS:
71.15.Nc, 82.60.Cx
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