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3. The Crystal Structure of Rare Earth Impurity Centers R3+ in Y3Al5O12: Ab Initio Calculations.

Author

Chernyshev, Vladimir A., Serdcev, Alexander V., Petrov, Vladislav P., Nikiforov, Anatoliy E., Avram, Calin N., and Avram, Nicolae M.

Subjects
*RARE earth metals, *CRYSTAL structure, *IONS, *CRYSTALLOGRAPHY, *YTTRIUM
Abstract

In this paper we carried out the ab initio calculations of the impurity centers Y3Al5O12: R3+ (R= La-Lu) by investigation doped crystal structure and its elastic properties. The crystal structure of impurity centers was investigated and the elastic constants of the crystals RE3Al5O12 (RE = Y, La-Lu) were calculated. The effect of hydrostatic pressure on the elastic properties of RE3Al5O12 (RE = Y, La-Lu) was investigated also. Ab initio calculations were performed in periodic CRYSTAL code within the framework of the MO LCAO approach by using hybrid DFT functionals. The results obtained can be used to interpret experimental data and predict the new properties of YAG: R3+ laser materials. [ABSTRACT FROM AUTHOR]

Published
2017
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