Abstract
The electronic band structure, lattice vibration frequencies, and optical and magnetic properties of EuB4O7 crystal with α-SrB4O7-type structure are calculated within the density functional method. It is found that this compound is a dielectric with a band gap of the order of 4 eV. It is found that the ground state of this crystal is the state with ferromagnetic ordering of Eu2+ spins. Exchange interaction constants are calculated; the ferromagnetic ordering temperature is estimated within the molecular field approximation (T c ≈ 1 K). The EuB4O7 compound is a magnetic pyroelectric and, hence, can exhibit magnetoelectric properties. The calculated polarization change during ferromagnetic ordering of this crystal is 3973 μC/m2.
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Yu. S. Oseledchik, A. L. Prosvirnin, A. I. Pisarevskiy, V. V. Starshenko, V. V. Osadchuk, S. P. Belokrys, N. V. Svitanko, A. S. Korol, S. A. Krikunov, and A. F. Selevich, Opt. Mater. 4, 669 (1995).
A. I. Zaitsev, A. S. Aleksandrovskii, A. V. Zamkov, and A. M. Sysoev, Inorg. Mater. 42, 1360 (2006).
K. Machida, H. Hata, K. Okuno, G. Adachi, and J. Shiokawa, J. Inorg. Nucl. Chem. 41, 1425 (1979).
K. Machida, G. Adachi, and J. Shiokawa, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. 36, 2008 (1980).
G. Kresse and J. Hafner, Phys. Rev. B: Condens. Matter 47, 558 (1993).
G. Kresse and J. Furthmuller, Phys. Rev. B: Condens. Matter 54, 11169 (1996).
G. Kresse and D. Joubert, Phys. Rev. B: Condens. Matter 59, 1758 (1999).
P. E. Blöchl, Phys. Rev. B: Condens. Matter 50, 17953 (1994).
J. P. Perdew, in Electronic Structures of Solids’91, Ed. by P. Ziesche and H. Eschrig (Akademie, Berlin, 1991), p. 11.
H. J. Monkhorst and J. D. Pack, Phys. Rev. B: Solid State 13, 5188 (1976).
S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Phys. Rev. B: Condens. Matter 57, 1505 (1998).
X. Hu, J. Wang, B. Teng, C.-K. Loong, and M. Grimsditch, J. Appl. Phys. 97, 033501 (2005).
V. I. Zinenko, M. S. Pavlovskii, A. I. Zaitsev, A. S. Krylov, and A. S. Shinkorenko, J. Exp. Tech. Phys. 115 (3), 455 (2012).
Y. Wang, M. Feng, H. Wang, P. Fu, J. Wang, X. Cao, and G. Lan, J. Phys.: Condens. Matter 19, 436207 (2007).
J. M. An and K. D. Belashchenko, Phys. Rev. B: Condens. Matter 88, 054421 (2013).
D. B. Ghosh, M. De, and S. K. De, Phys. Rev. B: Condens. Matter 70, 115211 (2004).
M. Gajdo, K. Hummer, G. Kresse, J. Furthmüller, and F. Bechstedt, Phys. Rev. B: Condens. Matter 73, 045112 (2006).
Z. Jiao, S. Li, Q. Yan, X. Wang, and D. Shen, J. Phys. Chem. Solids 72, 252 (2011).
V. Petrov, F. Noack, D. Shen, F. Pan, G. Shen, X. Wang, R. Komatsu, and V. Alex, Opt. Lett. 29 (4), 373 (2004).
J. W. Kim, S. Artyukhin, E. D. Mun, M. Jaime, N. Harrison, A. Hansen, J. J. Yang, Y. S. Oh, D. Vanderbilt, V. S. Zapf, and S.-W. Cheong, Phys. Rev. Lett. 115, 137201 (2015).
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Original Russian Text © A.S. Shinkorenko, M.S. Pavlovskii, V.I. Zinenko, 2016, published in Fizika Tverdogo Tela, 2016, Vol. 58, No. 11, pp. 2218–2223.
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Shinkorenko, A.S., Pavlovskii, M.S. & Zinenko, V.I. Calculation of the electronic structure, lattice dynamics, and optical and magnetic properties of europium tetraborate EuB4O7 . Phys. Solid State 58, 2300–2306 (2016). https://doi.org/10.1134/S1063783416110329
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DOI: https://doi.org/10.1134/S1063783416110329