Optical properties and electron zone structure of AnXO4 single crystals

Yuri A. Hizhnii; Sergiy G. Nedelko

doi:10.1117/12.306196

20 April 1998 Optical properties and electron zone structure of A_nXO₄single crystals

Yuri A. Hizhnii, Sergiy G. Nedelko

Proceedings Volume 3359, Optical Diagnostics of Materials and Devices for Opto-, Micro-, and Quantum Electronics 1997; (1998) https://doi.org/10.1117/12.306196
Event: International Conference on Optical Diagnostics of Materials and Devices for Opto-, Micro-, and Quantum Electronics, 1997, Kiev, Ukraine

Abstract

A possibility of application of the Harrison's modification of the Linear Combination of Atomic Orbitals method to the set of crystals A_nXO₄ (n equals 1,2; A equals K, Pb; X equals W, Cr S) and to molecular clusters CrO₄^2- is investigated. Calculation of energetic structure for lead tungstate and regular chromate anion and it's comparison with experimental data allowed to determine the values of semiempiric parameters, suitable for calculations by Harrison's method for complex crystals. Energy calculations are carried out for deformed CrO₄^2- clusters, for potassium chromate K₂CrO₄ and for isostructural to it potassium sulfate K₂SO₄ in order to clarify the crystal surrounding influence to the CrO₄^2- molecular complexes energy levels and also to arrange the genesis of energy zones.

Citation Download Citation

Yuri A. Hizhnii and Sergiy G. Nedelko "Optical properties and electron zone structure of A_nXO₄single crystals", Proc. SPIE 3359, Optical Diagnostics of Materials and Devices for Opto-, Micro-, and Quantum Electronics 1997, (20 April 1998); https://doi.org/10.1117/12.306196

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