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Proceedings Paper

Quantum chemical simulations of bound hold polarons (V Mg centers) in corundum crystals
Author(s): Yu. F. Zhukovskii; Eugene A. Kotomin; R. M. Nieminen; J. T. Devreese; A. Stashans
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Paper Abstract

The semi-empirical INDO method has been applied to the calculations of the bound hole small-radius polarons in corundum. Results for optimized atomic and electronic structure using two different approaches (molecular cluster and periodic, supercell model) are critically compared. Both models find that two-site configurations of bound hole polarons have the lowest energy (which does not exclude existence of one-site polarons also characterized by essential relaxation energies). Experimental ENDOR data on VMg defects are discussed in the light of the calculations.

Paper Details

Date Published: 4 February 1997
PDF: 6 pages
Proc. SPIE 2967, Optical Inorganic Dielectric Materials and Devices, (4 February 1997); doi: 10.1117/12.266527
Show Author Affiliations
Yu. F. Zhukovskii, Univ. of Latvia and Helsinki Univ. of Technology (Latvia)
Eugene A. Kotomin, Univ. of Latvia (Latvia)
R. M. Nieminen, Helsinki Univ. of Technology (Finland)
J. T. Devreese, Univ. Instelling Antwerpen (Belgium)
A. Stashans, Univ. of Latvia and Uppsala Univ. (Latvia)


Published in SPIE Proceedings Vol. 2967:
Optical Inorganic Dielectric Materials and Devices
Andris Krumins; Donats K. Millers; Andris R. Sternberg; Janis Spigulis, Editor(s)

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