doi: 10.17586/2226-1494-2016-16-3-409-415


QUANTUM-MECHANICAL MODELING OF SPATIAL AND BAND STRUCTURE OF Y3AL5O12 SCINTILLATION CRYSTAL

I. I. Vrubel, R. G. Polozkov, I. A. Shelykh


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Article in Russian

For citation: Vrubel I.I., Polozkov R.G., Shelykh I.A. Quantum-mechanical modeling of spatial and band structure of Y3AL5O12 scintillation crystal. Scientific and Technical Journal of Information Technologies, Mechanics and Optics, 2016, vol. 16, no. 3, pp. 409–415. doi: 10.17586/2226-1494-2016-16-3-409-415

Abstract

Spatial and electronic structures of a unit cell of yttrium-aluminum garnet have been studied. Quantum-mechanical model have been presented. Semi-empirical methods PM6 and PM7 have been used for geometry optimization of the crystal unit cell. Band structure has been calculated within density functional theory with the use of PBE exchange-correlation functional. Histograms of metal-oxygen distances for equilibrium geometry have been constructed. Comparison of the used methods has been carried out and recommendation about their applicability for such problems was given. The single-particle wave functions and energies have been calculated. The bandgap was estimated. The band structure was plotted. It was shown that the method gives reliable results for spatial and band structure of Y3Al5O12 scintillation crystal. The results of this work can be used for improvement of characteristics of garnet scintillation crystals.


Keywords: yttrium-aluminum garnet, scintillation crystal, geometry optimization, density functional theory, band structure

Acknowledgements. This work was financially supported by the Government of the Russian Federation (Grant 074-U01).The authors acknowledge support from Russia's Federal Program "Scientific and Educational Manpower for Innovative Russia" (grant No RFMEFI58715X0020). I.A.Sh. thanks "ITMO Visiting Professorship" scheme.

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