Quantum chemical simulations of bound hold polarons (V Mg centers) in corundum crystals

Yu. F. Zhukovskii; Eugene A. Kotomin; R. M. Nieminen; J. T. Devreese; A. Stashans

doi:10.1117/12.266527

4 February 1997 Quantum chemical simulations of bound hold polarons (V _Mg centers) in corundum crystals

Yu. F. Zhukovskii, Eugene A. Kotomin, R. M. Nieminen, J. T. Devreese, A. Stashans

Proceedings Volume 2967, Optical Inorganic Dielectric Materials and Devices; (1997) https://doi.org/10.1117/12.266527
Event: International Conference on Advanced Optical Materials and Devices, 1996, Riga, Latvia

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 V_Mg defects are discussed in the light of the calculations.

Citation Download Citation

Yu. F. Zhukovskii, Eugene A. Kotomin, R. M. Nieminen, J. T. Devreese, and A. Stashans "Quantum chemical simulations of bound hold polarons (V _Mg centers) in corundum crystals", Proc. SPIE 2967, Optical Inorganic Dielectric Materials and Devices, (4 February 1997); https://doi.org/10.1117/12.266527

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