Abstract
Phonon modes of IV–VI semiconductor crystals with the orthorhombic structure of the crystal lattice have been calculated from first principles using the linear response method. The calculations are compared with the results of theoretical calculations available in the literature for some of the crystals and with the experimental data obtained by IR and Raman spectroscopies. Equilibrium lattice parameters and phonon spectra are calculated for all the crystals.
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S. A. Bashkirov, V. F. Gremenok, and V. A. Ivanov, Semiconductors 45(6), 749 (2011).
K. T. Ramakrishna Reddy, N. Koteswara Reddy, and R. W. Miles, Sol. Energy Mater. Sol. Cells 90, 3041 (2006).
M. Sharon and K. Basavaswaran, Sol. Cells 25, 97 (1988).
M. Gunasekaran and M. Ichimura, Sol. Energy Mater. Sol. Cells 91, 774 (2007).
D. Avellaneda, G. Delgado, M. T. S. Nair, and P. K. Nair, Thin Solid Films 515, 5771 (2007).
J. B. Johnson, H. Jones, B. S. Latham, J. D. Parker, R. D. Engelken, and C. Barber, Semicond. Sci. Technol. 14, 501(1999).
T. Jiang, G. A. Ozin, A. Verma, and R. L. Bedard, J. Mater. Chem. 8, 1649 (1998).
J. D. Wiley, W. J. Buckel, and R. L. Schmidt, Phys. Rev. B: Solid State 13, 2489 (1976).
P. Mihajlovi, P. M. Nikolic, and O. H. Hughes, J. Phys.: Condens. Matter 9, L599 (1976).
H. R. Chandrasekhar and U. Zwick, Solid State Commun. 18, 1509 (1976).
J. M. Chambarlain, P. M. Nikolic, M. Merdan, and P. Mihailovic, J. Phys. C: Solid State Phys. 9, L637 (1976).
H. R. Chandrasekhar, R. G. Humphreys, U. Zwick, and M. Cardona, Phys. Rev. B: Solid State 15, 2177 (1977).
Yu. A. Mityagin, I. V. Kucherenko, L. K. Vodop’yanov, and V. I. Shtanov, Sov. Phys. Solid State 20(7), 1197 (1978).
I. Gregora and W. Stetter, Phys. Status Solidi B 71, K187 (1975).
W. Kress, A. Frey, B. Dorner, and W. Kaiser, in Proceedings of the Conference on Neutron Scattering, Gatlinburg, Tennessee, United States, June 6–10, 1976, Part 1, p. 216.
V. Vorlicek, I. Gregora, and D. Chvostová, Phys. Status Solidi B 116, 639 (1983).
H. R. Chandrasekhar, R. G. Humphreys, and M. Cardona, Phys. Rev. B: Solid State 16, 2981 (1977).
H. C. Hsueh, M. C. Warren, H. Vass, G. J. Ackland, S. J. Clark, and J. Crain, Phys. Rev. B: Condens. Matter 53, 14806 (1996).
H. C. Hsueh and J. Crain, Phys. Status Solidi B 211, 365 (1999).
T. Fukunaga, S. Sugai, T. Kinosada, and K. Murase, Solid State Commun. 18, 1049 (1981).
H. C. Hsueh, H. Vass, S. J. Clark, G. J. Ackland, and J. Crain, Phys. Rev. B: Condens. Matter 51, 16750 (1995).
X. Gonze, J. M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G. M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, and F. Jallet, Comput. Mater. Sci. 25, 478 (2002).
S. Goedecker, M. Teter, and J. Huetter, Phys. Rev. B: Condens. Matter 54, 1703 (1996).
C. Hartwigsen, S. Goedecker, and J. Hutter, Phys. Rev. B: Condens. Matter 58, 3641 (1998).
H. Monkhorst and J. Pack, Phys. Rev. B: Solid State 13, 5188 (1976).
H. Wiedemeier and H. G. von Schnering, Z. Kristallogr. 148, 295 (1978).
A. Okazaki and I. Ueda, J. Phys. Soc. Jpn. 11, 470 (1956).
T. Grandke and L. Ley, Phys. Rev. B: Solid State 16, 832 (1977).
L. Makinistian and E. A. Albanesi, J. Phys.: Condens. Matter 19, 186211 (2007).
R. W. G. Wyckoff, Crystal Structures, 2nd ed. (Wiley, New York, 1963), Vol. 1.
A. Okazaki, J. Phys. Soc. Jpn. 13, 1151 (1958).
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Original Russian Text © F.M. Gashimzade, D.A. Guseinova, Z.A. Jahangirli, M.A. Nizametdinova, 2013, published in Fizika Tverdogo Tela, 2013, Vol. 55, No. 9, pp. 1691–1696.
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Gashimzade, F.M., Guseinova, D.A., Jahangirli, Z.A. et al. Ab initio calculation of vibrational spectra of orthorhombic IV–VI layered crystals. Phys. Solid State 55, 1802–1807 (2013). https://doi.org/10.1134/S1063783413090126
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DOI: https://doi.org/10.1134/S1063783413090126