Semiempirical Calculations of Defect Properties in LiF Crystal

A. L. Shluger; E. A. Kotomin

doi:10.1002/pssb.2221080246

Semiempirical Calculations of Defect Properties in LiF Crystal

A. L. Shluger^*
, E. A. Kotomin

^*Corresponding author for this work

Laboratory of Kinetics in Self-Organizing Systems, Institute of Solid State Physics

University of Latvia

Research output: Contribution to journal › Article › peer-review

23 Citations (Scopus)

Abstract

To obtain the electronic structure of both, perfect and imperfect ionic crystals the standard calculation scheme of the INDO semiempirical method is modified in order to consider the interaction of valence electrons with ionic cores more accurately than it has been done so far. The INDO parameters are optimized to reproduce a number of experimentally observed properties of a perfect LiF crystal. The parameters derived permit to reproduce quite well the distinctive properties of free F⁰₂, F⁻₂, LiF molecules which is necessary for reliable calculations of the properties of intrinsic hole defects.

Original language	English
Pages (from-to)	673-681
Number of pages	9
Journal	Physica Status Solidi (B): Basic Research
Volume	108
Issue number	2
DOIs	https://doi.org/10.1002/pssb.2221080246
Publication status	Published - 1 Dec 1981

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abstract = "To obtain the electronic structure of both, perfect and imperfect ionic crystals the standard calculation scheme of the INDO semiempirical method is modified in order to consider the interaction of valence electrons with ionic cores more accurately than it has been done so far. The INDO parameters are optimized to reproduce a number of experimentally observed properties of a perfect LiF crystal. The parameters derived permit to reproduce quite well the distinctive properties of free F02, F−2, LiF molecules which is necessary for reliable calculations of the properties of intrinsic hole defects.",

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N2 - To obtain the electronic structure of both, perfect and imperfect ionic crystals the standard calculation scheme of the INDO semiempirical method is modified in order to consider the interaction of valence electrons with ionic cores more accurately than it has been done so far. The INDO parameters are optimized to reproduce a number of experimentally observed properties of a perfect LiF crystal. The parameters derived permit to reproduce quite well the distinctive properties of free F02, F−2, LiF molecules which is necessary for reliable calculations of the properties of intrinsic hole defects.

AB - To obtain the electronic structure of both, perfect and imperfect ionic crystals the standard calculation scheme of the INDO semiempirical method is modified in order to consider the interaction of valence electrons with ionic cores more accurately than it has been done so far. The INDO parameters are optimized to reproduce a number of experimentally observed properties of a perfect LiF crystal. The parameters derived permit to reproduce quite well the distinctive properties of free F02, F−2, LiF molecules which is necessary for reliable calculations of the properties of intrinsic hole defects.

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JF - Physica Status Solidi (B): Basic Research

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Semiempirical Calculations of Defect Properties in LiF Crystal

Abstract

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