Semi-empirical simulations of F-center diffusion in KCl crystals

M. M. Kuklja; E. A. Kotomin; A. I. Popov

doi:10.1016/S0022-3697(96)00096-0

Semi-empirical simulations of F-center diffusion in KCl crystals

M. M. Kuklja^*
, E. A. Kotomin
, A. I. Popov

^*Šī darba korespondējošais autors

Pašorganizēto sistēmu kinētikas laboratorija, Cietvielu fizikas institūts

University of Latvia
Aarhus University

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

10 Atsauces (Scopus)

Kopsavilkums

The semi-empirical method and 224 atom quantum clusters were used for calculating the activation energy for diffusion of cation and anion vacancies and F-centers in KCl crystals. The relevant activation energies of 1.19eV, 1.44eV and 1.64eV, respectively agree well with the experimental data.

Oriģinālvaloda	Angļu
Lapas (no-līdz)	103-106
Lapu skaits	4
Žurnāls	Journal of Physics and Chemistry of Solids
Sējums	58
Izdevuma numurs	1
DOIs	https://doi.org/10.1016/S0022-3697(96)00096-0
Publikācijas statuss	Publicēts - janv. 1997

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@article{0ee151c488a141b8a2baad2d5afad0a5,

title = "Semi-empirical simulations of F-center diffusion in KCl crystals",

abstract = "The semi-empirical method and 224 atom quantum clusters were used for calculating the activation energy for diffusion of cation and anion vacancies and F-centers in KCl crystals. The relevant activation energies of 1.19eV, 1.44eV and 1.64eV, respectively agree well with the experimental data.",

keywords = "A. Oxides, D. Defects, D. Diffusion, D. Electronic structure",

author = "Kuklja, \{M. M.\} and Kotomin, \{E. A.\} and Popov, \{A. I.\}",

year = "1997",

month = jan,

doi = "10.1016/S0022-3697(96)00096-0",

language = "English",

volume = "58",

pages = "103--106",

journal = "Journal of Physics and Chemistry of Solids",

issn = "0022-3697",

publisher = "Elsevier Ltd",

number = "1",

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T1 - Semi-empirical simulations of F-center diffusion in KCl crystals

AU - Kuklja, M. M.

AU - Kotomin, E. A.

AU - Popov, A. I.

PY - 1997/1

Y1 - 1997/1

N2 - The semi-empirical method and 224 atom quantum clusters were used for calculating the activation energy for diffusion of cation and anion vacancies and F-centers in KCl crystals. The relevant activation energies of 1.19eV, 1.44eV and 1.64eV, respectively agree well with the experimental data.

AB - The semi-empirical method and 224 atom quantum clusters were used for calculating the activation energy for diffusion of cation and anion vacancies and F-centers in KCl crystals. The relevant activation energies of 1.19eV, 1.44eV and 1.64eV, respectively agree well with the experimental data.

KW - A. Oxides

KW - D. Defects

KW - D. Diffusion

KW - D. Electronic structure

UR - https://www.scopus.com/pages/publications/0030836069

U2 - 10.1016/S0022-3697(96)00096-0

DO - 10.1016/S0022-3697(96)00096-0

M3 - Article

AN - SCOPUS:0030836069

SN - 0022-3697

VL - 58

SP - 103

EP - 106

JO - Journal of Physics and Chemistry of Solids

JF - Journal of Physics and Chemistry of Solids

IS - 1

ER -

Semi-empirical simulations of F-center diffusion in KCl crystals

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