Semi-empirical simulations of the electron centers in MgO crystal

R. I. Eglitis; M. M. Kuklja; E. A. Kotomin; A. Stashans; A. I. Popov

doi:10.1016/0927-0256(95)00046-1

Semi-empirical simulations of the electron centers in MgO crystal

R. I. Eglitis^*
, M. M. Kuklja
, E. A. Kotomin
, A. Stashans
, A. I. Popov

^*Corresponding author for this work

Laboratory of Computer Modeling of Electronic Structure of Solids, Institute of Solid State Physics
Laboratory of Kinetics in Self-Organizing Systems, Institute of Solid State Physics

Linköping University
University of Latvia
Aarhus University

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

46 Citations (Scopus)

Abstract

Semi-empirical quantum chemical simulations of 125-atom clusters have been undertaken to obtain the self-consistent atomic and electronic structure of the two basic electron defects in MgO crystals - F⁺ and F centers (one and two electrons trapped by an O vacancy). The calculated absorption and luminescence energies agree well with the experimental data, the excited states of both defects are found to be essentially delocalized over nearest-neighbour cations. The mechanism of the F⁺ → F photoconversion is discussed.

Original language	English
Pages (from-to)	298-306
Number of pages	9
Journal	Computational Materials Science
Volume	5
Issue number	4
DOIs	https://doi.org/10.1016/0927-0256(95)00046-1
Publication status	Published - Apr 1996

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abstract = "Semi-empirical quantum chemical simulations of 125-atom clusters have been undertaken to obtain the self-consistent atomic and electronic structure of the two basic electron defects in MgO crystals - F+ and F centers (one and two electrons trapped by an O vacancy). The calculated absorption and luminescence energies agree well with the experimental data, the excited states of both defects are found to be essentially delocalized over nearest-neighbour cations. The mechanism of the F+ → F photoconversion is discussed.",

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AU - Eglitis, R. I.

AU - Kuklja, M. M.

AU - Kotomin, E. A.

AU - Stashans, A.

AU - Popov, A. I.

PY - 1996/4

Y1 - 1996/4

N2 - Semi-empirical quantum chemical simulations of 125-atom clusters have been undertaken to obtain the self-consistent atomic and electronic structure of the two basic electron defects in MgO crystals - F+ and F centers (one and two electrons trapped by an O vacancy). The calculated absorption and luminescence energies agree well with the experimental data, the excited states of both defects are found to be essentially delocalized over nearest-neighbour cations. The mechanism of the F+ → F photoconversion is discussed.

AB - Semi-empirical quantum chemical simulations of 125-atom clusters have been undertaken to obtain the self-consistent atomic and electronic structure of the two basic electron defects in MgO crystals - F+ and F centers (one and two electrons trapped by an O vacancy). The calculated absorption and luminescence energies agree well with the experimental data, the excited states of both defects are found to be essentially delocalized over nearest-neighbour cations. The mechanism of the F+ → F photoconversion is discussed.

UR - https://www.scopus.com/pages/publications/0030123419

U2 - 10.1016/0927-0256(95)00046-1

DO - 10.1016/0927-0256(95)00046-1

M3 - Article

AN - SCOPUS:0030123419

SN - 0927-0256

VL - 5

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EP - 306

JO - Computational Materials Science

JF - Computational Materials Science

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ER -

Semi-empirical simulations of the electron centers in MgO crystal

Abstract

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