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

^*Šī darba korespondējošais autors

Pašorganizēto sistēmu kinētikas laboratorija, Cietvielu fizikas institūts

University of Latvia

Zinātniskās darbības rezultāts: Devums žurnālam › Zinātniskais raksts (žurnālā) › koleģiāli recenzēts

23 Atsauces (Scopus)

Kopsavilkums

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.

Oriģinālvaloda	Angļu
Lapas (no-līdz)	673-681
Lapu skaits	9
Žurnāls	Physica Status Solidi (B): Basic Research
Sējums	108
Izdevuma numurs	2
DOIs	https://doi.org/10.1002/pssb.2221080246
Publikācijas statuss	Publicēts - 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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U2 - 10.1002/pssb.2221080246

DO - 10.1002/pssb.2221080246

M3 - Article

AN - SCOPUS:0019679749

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JO - Physica Status Solidi (B): Basic Research

JF - Physica Status Solidi (B): Basic Research

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Semiempirical Calculations of Defect Properties in LiF Crystal

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