Abstract
The energy band structure of a LiNaSO4 has been calculated within the framework of density functional theory for space group P31c. It has been established that bandgap width Eg in the GGA approximation is 5.49 eV. The valence band top is generally formed of oxygen p-electrons, while the conduction band bottom is composed of lithium and sodium s-states. The effect of the cationic substitution Na → K → Rb → NH4 on the electron structure of LiBSO4 group crystals is considered. Based on the calculated dielectric functions, the spectral dependences of the refractive indices and extinction coefficient of a crystal were calculated and compared with experimental data.
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References
H.-Ch. Freiheit, H. Kroll, and A. Putnis, Zeitschr. Krist. 213, 575 (1998).
B. Morosin and D. L. Smith, Acta Crystallogr. 22, 906 (1967).
M. Karppinen, Acta Crystallogr., B 71, 334 (2015).
R. H. Chen, Chaw-Ming Tseng, C. S. Shern, and T. Fukami, Solid State Ionics 181, 877 (2010).
K. Schroeder, A. Kvist, and H. Ljungmark, Zeitschr. Naturforsch. A 27, 1252 (1972).
K. K. Gupta, R. M. Kadam, N. S. Dhoble, S. P. Lochab, and S. J. Dhoble, Phys. Chem. Chem. Phys. 20, 1540 (2018).
R. A. Shakhovoy, A. Rakhmatullin, M. Deschamps, V. Sarou-Kanian, and C. Bessada, J. Phys.: Condens. Matter 28, 176003 (2012).
D. Teeters and R. Frech, J. Chem. Phys. 76, 799 (1982).
A. M. Abdulwahab, J. Phys. Chem. Solids 99, 11 (2016).
P. A. Shchepanskyi, O. S. Kushnir, V. Yo. Stadnyk, and A. O. Fedorchuk, Ukr. J. Phys. Opt. 19 (3), 141 (2018).
V. I. Stadnyk, O. S. Kushnir, R. S. Brezvin, and V. M. Gaba, Opt. Spectrosc. 106, 614 (2009).
M. Ya. Rudysh, M. G. Brik, V. Yo. Stadnyk, R. S. Brezvin, P. A. Shchepanskyi, A. O. Fedorchuk, O. Y. Khyzhun, I. V. Kityk, and M. Piasecki, Phys. B (Amsterdam, Neth.) 528, 37 (2018).
P. A. Shchepanskyi, O. S. Kushnir, V. Yo. Stadnyk, A. O. Fedorchuk, M. Ya. Rudysh, R. S. Brezvin, P. Yu. Demchenko, and A. S. Krymus, Ukr. J. Phys. Opt. 18 (4), 187 (2017).
C. H. Henry, Phys. Rev. 143, 627 (1966).
Ch. Bäumer, D. Berben, K. Buse, H. Hesse, and J. Imbrock, Appl. Phys. Lett. 82, 2248 (2003).
M. O. Romanyuk, B. Andriyevsky, O. Kostetsky, M. M. Romanyuk, and V. Stadnyk, Condens. Matter Phys. 5, 579 (2002).
S. J. Clark, M. D. Segall, C. J. Pickard, P. J. Hasnip, M. J. Probert, K. Refson, and M. C. Payne, Zeitschr. Krist. 220, 567 (2005).
I. V. Kityk, J. Kasperczyk, and B. V. Andrievskii, Phys. Lett. A 216, 161 (1996).
P. A. Shchepanskyi, V. M. Gaba, V. Yo. Stadnyk, M. Ya. Rudysh, M. Piasecki, and R. S. Brezvin, Acta Phys. Polon. A 133, 819 (2018).
V. Yo. Stadnyk, B. V. Andrievskii, L. T. Karplyuk, and O. R. Onufriv, Opt. Spectrosc. 121, 283 (2016).
S. P. Puppalwar and S. J. Dhoble, J. Lumin. 137, 245 (2013).
X. G. Guo, X. S. Chen, and W. Lu, Solid State Commun. 126, 441 (2003).
M. Dressel, B. Gompf, D. Faltermeier, A. K. Tripathi, J. Pflaum, and M. Schubert, Opt. Express 16, 19770 (2008).
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Original Russian Text © P.A. Shchepanskyi, V.Yo. Stadnyk, M.Ya. Rudysh, R.S. Brezvin, B.V. Andrievskii, 2018, published in Optika i Spektroskopiya, 2018, Vol. 125, No. 3, pp. 339–343.
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Shchepanskyi, P.A., Stadnyk, V.Y., Rudysh, M.Y. et al. Energy Band Structure and Optical Properties of LiNaSO4 Crystals. Opt. Spectrosc. 125, 353–357 (2018). https://doi.org/10.1134/S0030400X18090217
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DOI: https://doi.org/10.1134/S0030400X18090217