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The Crystal Structure of Impurity Centers Tm\(^{2+}\) and Eu\(^{2+}\) in SrCl\(_{2}\): Ab Initio Calculations

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Abstract

Ab initio calculations of the impurity centers Tm\(^{2+}\) thulium and europium Eu\(^{2+}\) in SrCl\(_{2}\) and MeF\(_{2}\) (Me = Ca, Sr, Ba) were carried out at low (zero) temperature. The crystal structure of impurity centers was investigated. Charge density maps show that the bonds formed by the rare-earth ions have an ionic character. The crystal structures, lattice dynamics, and band structures of MeF\(_{2}\) and SrCl\(_{2}\) were calculated at low temperature. Ab initio calculations were performed in periodic CRYSTAL code within the framework of the MO LCAO approach by using hybrid DFT functionals.

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Acknowledgments

The authors gratefully acknowledge the financial support from the Ministry of Education and Science of Russia under Project Nos. 3.571.2014/K

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Authors and Affiliations

  1. Ural Federal University, Mira 19, Ekaterinburg, Russia

    V. A. Chernyshev, A. V. Serdcev, V. P. Petrov & A. E. Nikiforov

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  1. V. A. Chernyshev
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  2. A. V. Serdcev
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  3. V. P. Petrov
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  4. A. E. Nikiforov
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Correspondence to V. A. Chernyshev.

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Chernyshev, V.A., Serdcev, A.V., Petrov, V.P. et al. The Crystal Structure of Impurity Centers Tm\(^{2+}\) and Eu\(^{2+}\) in SrCl\(_{2}\): Ab Initio Calculations. J Low Temp Phys 185, 609–617 (2016). https://doi.org/10.1007/s10909-015-1458-8

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  • DOI: https://doi.org/10.1007/s10909-015-1458-8

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