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


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

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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


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.


1. Chen L., Chen X., Liu F. et al. Charge deformation and orbital hybridization: intrinsic mechanisms on tunable chromaticity of Y3Al5O12:Ce3+ luminescence by doping Gd3+ for warm white LEDs. Scientific Reports, 2015, vol. 5, art. 11514. doi:10.1038/srep11514
2. Ronda C., Wieczorek H., Khanin V., Rodnyi P. Review-scintillators for medical imaging: a tutorial overview. ECS Journal of Solid State Science and Technology, 2016, vol. 5, no. 1, pp. 3121–3125. doi:10.1149/2.0131601jss
3. Huang Z., Zhang L., Pan W. Antisite defect in nonstoichiometric yttrium aluminum garnet: Experimental and first-principles calculation. Journal of the European Ceramic Society, 2014, vol. 34, no. 3, pp. 783–790. doi:10.1016/j.jeurceramsoc.2013.09.007
4. Dorenbos P. Electronic structure and optical properties of the lanthanide activated RE3(Al1-xGax)5O12 (RE=Gd, Y, Lu) garnet compounds. Journal of Luminescence, 2013, vol. 134, pp. 310–318. doi: 10.1016/j.jlumin.2012.08.028
5. Fasoli M., Vedda A., Nikl M., Jiang C., Uberuaga B.P., Andersson D.A., McClellan K.J., Stanek C.R. Band-gap engineering for removing shallow traps in rare-earth Lu3Al5O12 garnet scintillators using Ga3+ doping. Physical Review B, 2011, vol. 84, art. 081102(R). doi: 10.1103/PhysRevB.84.081102
6. Munoz-Garcia A.B., Seijo L. Structural, electronic, and spectroscopic effects of Ga codoping on Ce-doped yttrium aluminum garnet: first-principles study. Physical Review B, 2010, vol. 82, art. 184118. doi: 10.1103/PhysRevB.82.184118
7. Stewart J.J.P. Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters. Journal of Molecular Modeling, 2013, vol. 19, no. 1, pp. 1–32. doi: 10.1007/s00894-012-1667-x
8. Puzyn T., Suzuki N., Haranczyk M., Rak J. Calculation of quantum-mechanical descriptors for QSPR at the DFT level: is it necessary? Journal of Chemical Information and Modeling, 2008, vol. 48, no. 6, pp. 1174–1180. doi: 10.1021/ci800021p
9. Hohenberg P., Kohn W. Inhomogeneous electron gas. Physical Review, 1964, vol. 136, no. 3B, pp. B864–B871. doi: 10.1103/PhysRev.136.B864
10. Kohn W., Sham L.J. Self-consistent equations including exchange and correlation effects. Journal of Physical Review, 1965, vol. 140, no. 4A, pp. 1133. doi: 10.1103/PhysRev.140.A1133
11. Perdew J.P., Burke K., Ernzerhof M. Generalized gradient approximation made simple. Physical Review Letters, 1996, vol.77, no. 18, pp. 3865–3868.doi: 10.1103/PhysRevLett.77.3865
12. Stewart J.J.P. General description of MOPAC2012. Available at: (accessed 21.04.2016).
13. Maia J.D.C., Carvalho G.A.U., Mangueira Jr. C.P. et al. GPU linear algebra libraries and GPGPU programming for accelerating MOPAC semiempirical quantum chemistry calculations. Journal of Chemical Theory and Computation, 2012, vol. 8, no. 9, pp. 3072–3081. doi: 10.1021/ct3004645
14. Furman J.D., Gundiah G., Page K., Pizarro N., Cheetham A.K. Local structure and time-resolved photoluminescence of emulsion prepared YAG nanoparticles. Chemical Physics Letters, 2008, vol. 465, no. 1–3, pp. 67–72. doi:10.1016/j.cplett.2008.09.045
15. Giannozzi P., Baroni S., Bonini N. et al. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. Journal of Physics: Condensed Matter, 2009, vol. 21, no. 39, art. 395502. doi: 10.1088/0953-8984/21/39/395502

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