Abstract
The band structure, the density of states, the partial electron densities, and optical functions (such as permittivity, refraction index, reflection and absorption coefficients) of sodium nitrite, nitrate, carbonate, chlorate, sulfite, perchlorate, and sulfate are calculated in a local approximation of the density-functional theory using the Troullier-Martins pseudopotentials in the basis of numerical pseudoatomic orbitals. The nature of the upper valence bands and the lower empty bands is established. It is shown that the specific features of the optical functions at energies of up to 8 eV and at E> 8 eV are due to the excitation of electrons into a localized anionic conduction band and into the bands of anion-cation states, respectively. The results are compared to experimental photoelectron spectra and reflection and absorption spectra.
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P. Franz, P. Egger, I. Hulliger, J. Findeisen, A. A. Kaminskii, and H. J. Eichler, Phys. Status Solidi B 210, R 7 (1998).
N. M. Bhat and S. M. Dharmaprakash, J. Cryst. Growth 235, 511 (2002).
H. Yamashita and R. Kato, J. Phys. Soc. Jpn. 26, 1561 (1969).
F. A. Dzyubenko, Extended Abstract of the Candidate’s Dissertation (Kemerovo State University, Kemerovo, Russia, 1986) [in Russian].
E. A. Vorob’eva, A. V. Kozhevnikov, N. A. Timchenko, and A. A. Shevtsov, Nucl. Instrum. Methods Phys. Res., Sect. A 282, 615 (1989).
V. Anan’ev and M. Miklin, Opt. Mater. 14, 303 (2000).
V. G. Sholokh, N. I. Aleshkevich, G. F. Dobrzhanskii, and E. F. Titkov, Zh. Prikl. Spektrosk. 39(4), 595 (1983) [J. Appl. Spectrosc. 39 (4), 1144 (1983)].
V. G. Sholokh, Zh. Prikl. Spektrosk. 50(5), 760 (1989) [J. Appl. Spektrosk. 50, (5), 484 (1989)].
V. G. Shokokh, A. I. Komyak, and N. I. Aleshkevich, Zh. Prikl. Spektrosk. 42(3), 400 (1985) [J. Appl. Spectrosc. 42 (3), 287 (1985)].
A. Calabrese and R. Hayes, J. Electron Spectrosc. Relat. Phenom. 6(1), 1 (1975).
J. A. Connor, L. H. Hiller, V. R. Saunders, and M. Barber, Mol. Phys. 23(1), 81 (1972).
P. Ravindran, A. Delin, B. Johansson, O. Erikson, and J. M. Wills, Phys. Rev. B: Condens. Matter 59(3), 1767 (1999).
M. I. McCarthy, K. A. Peterson, and W. P. Hess, J. Phys. Chem. 100, 6708 (1996).
C. Baudis, L. Scudiero, and S. Langford, Surf. Sci. 422, 418 (1999).
A. B. Preobrajenski, A. S. Vinogradov, S. L. Molodtsov, S. K. Krasnikov, T. Chasse, R. Szargan, and C. Laubschat, Phys. Rev. B: Condens. Matter 65(20), 5116 (2002).
Yu. N. Zhuravlev, L. V. Zhuravleva, and A. S. Poplavnoĭ, Fiz. Tverd. Tela (St. Petersburg) 45(3), 413 (2003) [Phys. Solid State 45 (3), 438 (2003)].
Yu. N. Zhuravlev, N. G. Kravchenko, A. S. Poplavnooe, and F. A. Dzyubenko, Opt. Spektrosk. 92(2), 214 (2002) [Opt. Spectrosc. 92 (2), 185 (2002)].
Yu. N. Zhuravlev, Yu. M. Basalaev, and A. S. Poplavnoĭ, Izv. Vyssh. Uchebn. Zaved., Fiz., No. 3, 96 (2000).
N. Troullier and J. L. Martins, Phys. Rev. B: Condens. Matter 43(3), 1993 (1991).
J. P. Perdew and A. Zunger, Phys. Rev. B: Condens. Matter 23, 5048 (1981).
M. L. Zolotarev and A. S. Poplavnoĭ, Izv. Vyssh. Uchebn. Zaved., Fiz., No. 6, 83 (1983).
M. Dustek, G. Chapuus, M. Meyer, and V. Petricek, Acta Crystallogr., Sect. B: Struct. Sci. 59, 337 (2003).
R. Wartchow and H. J. Berthold, Z. Kristallogr. 147, 307 (1978).
B. K. Choi, H. K. Lee, and Y. M. Kim, Solid State Ionics 113–115, 493 (1998).
S. C. Abrahams and J. L. Bernstein, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. 33, 3601 (1977).
L. O. Larsson and P. Kierkegaard, Acta Chem. Scand. 23, 2253 (1969).
T. Gohda, M. Ichikawa, T. Gustafsson, and I. Olovsson, Acta Crystallogr., Sect. B: Struct. Sci. 56, 11 (2000).
M. Ahtee, M. Nurmela, P. Suortti, and M. J. Jaedvimen, Appl. Crystallogr. 22, 261 (1989).
O. V. Kovalev, Irreducible and Induced Representations and Corepresentations of Fedorov’s Groups (Nauka, Moscow, 1986) [in Russian].
I. N. Yakovkin and P. A. Dowben, Surf. Rev. Lett. 14(3), 481 (2007).
Yu. N. Zhuravlev and A. S. Poplavnooe, Fiz. Tverd. Tela (St. Petersburg) 43(11), 1984 (2001) [Phys. Solid State 43 (11), 2067 (2001)].
M. Kitaura, N. Fujita, M. Itoh, and H. Nakagawa, Phys. Rev. B: Condens. Matter 73, 115 110 (2006).
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Original Russian Text © Yu.N. Zhuravlev, D.V. Korabel’nikov, 2009, published in Fizika Tverdogo Tela, 2009, Vol. 51, No. 1, pp. 65–72.
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Zhuravlev, Y.N., Korabel’nikov, D.V. Nature of electronic states and optical functions of sodium oxyanionic compounds. Phys. Solid State 51, 69–77 (2009). https://doi.org/10.1134/S1063783409010089
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DOI: https://doi.org/10.1134/S1063783409010089