Abstract
The dielectric functions and energy loss spectrum of electrons of a rhombohedral α-B12 crystal are studied both in the single-particle and many-particle approximations using Bethe–Salpeter equations. The opposite roles of different contributions to exciton effects are discussed. The anisotropy of dielectric functions is shown, which demonstrates their high sensitivity with respect to the three-dimensional packing of icosahedrons. The influence of the coherent mixing of electronic and exciton states on the redistribution of oscillator strengths is found. The position of the plasmon of valence electrons and the high-frequency permittivity are found to be consistent with experimental data. The correlation between the distribution of oscillator strengths and features of the density of electronic states is discussed.
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P. Hohenberg and W. Kohn, Phys. Rev. B 136, 864 (1964).
S. Albrecht, L. Reining, R. del Sole, and G. Onida, Phys. Rev. Lett. 80, 4510 (1998).
M. Rohlfing and S. G. Louie, Phys. Rev. B 62, 4927 (2000).
L. X. Benedict, E. L. Shirley, and R. B. Bohn, Phys. Rev. Lett. 80, 4514 (1998).
Y. Gillet, M. Giantomassi, and X. Gonze, Comp. Phys. Commun. 203, 83 (2016).
S. Albrecht, G. Onida, and L. Reining, Phys. Rev. B 16, 10278 (1997).
S. Albrecht, L. Reining, R. D. Sole, et al., Phys. Rev. Lett. 80, 4510 (1998).
L. X. Benedict, E. L. Shirley, and R. B. Bohn, Phys. Rev. B 57, R9385 (1998).
L. X. Benedict and E. L. Shirley, Phys. Rev. B 59, 5441 (1999).
J. Furthmüller, P. H. Hahn, F. Fuchs, et al., Phys. Rev. B 72, 205106 (2005).
C. E. P. Villegas, A. R. Rocha, and A. Marini, Phys. Rev. B 94, 134306 (2016).
P. E. Trevisanutto, M. Holzmann, M. Coté, et al., Phys. Rev. B 81, 121405 (2010).
P. H. Hahn, W. G. Schmidt, and F. Bechstedt, Phys. Rev. Lett. 88, 016402 (2002).
N. Alaal, V. Loganathan, N. Medheker, et al., J. Phys. D: Appl. Phys. 49, 105306 (2016).
C. D. Spataru, S. Ismail-Beigi, R. B. Capaz, et al., Phys. Rev. Lett. 95, 247402 (2005).
L. E. Ramos, J. Paier, G. Kresse, et al., Phys. Rev. B 78, 195423 (2008).
B. F. Decker and J. S. Kasper, Acta Crystallogr. 12, 503 (1959).
S. Veprek, R. F. Zhang, and A. S. Argon, J. Super. Mater. 33, 409 (2011).
R. J. Nelmes, J. S. Loveday, D. R. Allan, et al., Phys. Rev. B 47, 7668 (1993).
K. Shirai, H. Dekura, and A. Masago, J. Phys.: Conf. Ser. 176, 012001 (2009).
F. H. Horn, J. Appl. Phys. 30, 1611 (1959).
M. Terrauchi, Y. Kawamata, M. Tanaka, et al., Solid St. Chem. 133, 156 (1997).
C. L. Beckel, M. Yousaf, M. Z. Fuka, et al., Phys. Rev. B 44, 2535 (1991).
K. Shirai and S. Gonda, J. Phys. Chem. Sol. 57, 109 (1996).
N. Vast, S. Baroni, G. Zerah, et al., Phys. Status Solidi B 198, 115 (1996).
N. Vast, S. Baroni, and A. del Corso, Comput. Mater. Sci. 17, 127 (2000).
N. Vast, S. Baroni, G. Zerah, et al., Phys. Rev. Lett. 78, 693 (1997).
M. J. van Setten, M. A. Vijttewaal, G. A. de Wijs, et al., J. Am. Chem. Soc. 129, 2458 (2007).
B. N. Mavrin and V. V. Reshetnyak, Opt. Spectrosc. 123 (2017, in press).
I. Boustani and A. Quandt, Comput. Mater. Sci. 11, 132 (1998).
U. Häussermann, S. I. Simak, R. Ahuya, et al., Phys. Rev. Lett. 90, 065701 (2003).
F. Gao, X. Qin, L. Wang, et al., J. Phys. Chem. B 109, 14892 (2005).
K. Shirai, H. Dekura, and A. Yanase, J. Phys. Soc. Jpn. 78, 084714 (2009).
S. Aydin and M. Şimşek, Solid St. Sci. 14, 1636 (2012).
J. Heid, G. E. Scusseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906 (2006).
M. Ferrero, M. Réat, M. Kirtman, and R. Doveci, J. Chem. Phys. 129, 244110 (2008).
S. Sharma and C. Ambrosch-Draxl, Phys. Scripta T 109, 128 (2004).
J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
D. R. Hamann, Phys. Rev. B 88, 085117 (2013).
M. Schlipf and F. Gygi, Comp. Phys. Commun. 196, 36 (2015).
www.abinit.org.
H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
M. Gruning, A. Marini, and X. Gonze, Nano Lett. 9, 2820 (2009).
R. Haydock, Comput. Phys. Commun. 20, 11 (1980).
F. Aryasetiawan and O. Gunarson, Rep. Progr. Phys. 61, 237 (1998).
M. S. Hybertsen and S. G. Louie, Phys. Rev. B 35, 5585 (1987).
M. S. Hybertsen and S. G. Louie, Phys. Rev. B 34, 5390 (1986).
N.-P. Wang, M. Rohlfing, P. Kruger, et al., Phys. Rev. B 67, 115111 (2003).
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Original Russian Text © B.N. Mavrin, 2017, published in Zhurnal Eksperimental’noi i Teoreticheskoi Fiziki, 2017, Vol. 152, No. 3, pp. 581–588.
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Mavrin, B.N. Ab initio calculations of exciton effects in optical spectra of an α-B12 crystal. J. Exp. Theor. Phys. 125, 495–501 (2017). https://doi.org/10.1134/S1063776117080076
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DOI: https://doi.org/10.1134/S1063776117080076