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20 April 1998 Optical properties and electron zone structure of AnXO4 single crystals
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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 AnXO4 (n equals 1,2; A equals K, Pb; X equals W, Cr S) and to molecular clusters CrO42- 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 CrO42- clusters, for potassium chromate K2CrO4 and for isostructural to it potassium sulfate K2SO4 in order to clarify the crystal surrounding influence to the CrO42- molecular complexes energy levels and also to arrange the genesis of energy zones.
© (1998) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE). Downloading of the abstract is permitted for personal use only.
Yuri A. Hizhnii and Sergiy G. Nedelko "Optical properties and electron zone structure of AnXO4 single 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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