Quantum-chemical simulation of Frenkel pairs separation in a LiF crystal

E. Kotomin; A. Shluger

doi:10.1016/0038-1098(81)90616-5

Quantum-chemical simulation of Frenkel pairs separation in a LiF crystal

E. Kotomin^*
, A. Shluger

^*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

6 Citations (Scopus)

Abstract

Semiempirical quantum-chemical (INDO) simulation of the creation of the primary Frenkel pairs of defects in a LiF crystal based on the Pooley-Smoluchowski mechanism of the self-trapped exciton annihilation has been undertaken. The conclusion has been drawn that this mechanism can be operative from the viewpoints of both the time and the energy needed to create the F, H pair in terms of this mechanism. Unlike the Toyozawa's model an initial vibrational excitation is not bottleneck of the decay process (cf. [8]).

Original language	English
Pages (from-to)	669-672
Number of pages	4
Journal	Solid State Communications
Volume	40
Issue number	6
DOIs	https://doi.org/10.1016/0038-1098(81)90616-5
Publication status	Published - Nov 1981

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abstract = "Semiempirical quantum-chemical (INDO) simulation of the creation of the primary Frenkel pairs of defects in a LiF crystal based on the Pooley-Smoluchowski mechanism of the self-trapped exciton annihilation has been undertaken. The conclusion has been drawn that this mechanism can be operative from the viewpoints of both the time and the energy needed to create the F, H pair in terms of this mechanism. Unlike the Toyozawa's model an initial vibrational excitation is not bottleneck of the decay process (cf. [8]).",

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AU - Shluger, A.

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N2 - Semiempirical quantum-chemical (INDO) simulation of the creation of the primary Frenkel pairs of defects in a LiF crystal based on the Pooley-Smoluchowski mechanism of the self-trapped exciton annihilation has been undertaken. The conclusion has been drawn that this mechanism can be operative from the viewpoints of both the time and the energy needed to create the F, H pair in terms of this mechanism. Unlike the Toyozawa's model an initial vibrational excitation is not bottleneck of the decay process (cf. [8]).

AB - Semiempirical quantum-chemical (INDO) simulation of the creation of the primary Frenkel pairs of defects in a LiF crystal based on the Pooley-Smoluchowski mechanism of the self-trapped exciton annihilation has been undertaken. The conclusion has been drawn that this mechanism can be operative from the viewpoints of both the time and the energy needed to create the F, H pair in terms of this mechanism. Unlike the Toyozawa's model an initial vibrational excitation is not bottleneck of the decay process (cf. [8]).

UR - https://www.scopus.com/pages/publications/0019635159

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DO - 10.1016/0038-1098(81)90616-5

M3 - Article

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VL - 40

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JO - Solid State Communications

JF - Solid State Communications

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ER -

Quantum-chemical simulation of Frenkel pairs separation in a LiF crystal

Abstract

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