Simulation of the Vk center in LiF using Hartree-Fock clusters

Document Type

Article

Publication Date

1-1-1988

Abstract

The role of accurate solid-state modeling to describe charged defects in ionic crystals is assessed in several well-defined models using a well-characterized point defect: the Vk center. This defect is considered as a F2- molecular ion in LiF and is simulated using Hartree-Fock molecular clusters consisting of the defect and/or its nearest-neighbor Li+ ions. We find that the stabilization energy of the defect is almost entirely controlled by the presence of the distorted lattice whereas the internuclear separation in the defect appears to be affected by the crystalline environment. The hyperfine constants for the defect and the neighboring nuclei are calculated and compared with experiment. © 1988 The American Physical Society.

Publication Title

Physical Review B

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