Abstract
The crystal structure and atomic dynamics of Si/SiO2 superlattices based on silicon in the diamond and β-cristobalite lattices have been investigated. The two basic models for the description of interfaces in the system under investigation, i.e., the double-bonded model and the bridge-oxygen model, have been considered. It has been shown that the atomic structure of the lattices substantially changes during the relaxation as compared to ideal model structures. An analysis of the vibrational spectra has demonstrated that, in the high-frequency spectral range (600–1200 cm−1), there appear vibrational modes that have no dispersion in the direction of the lattice growth. The absence of vibrations characteristic of silicon and β-cristobalite in the spectra of the superlattices indicates that their formation occurs at the interfaces and that a particular frequency dependence is determined by the redistribution of atoms in this region.
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References
A. P. Silin, Usp. Fiz. Nauk 147(3), 485 (1985) [Sov. Phys.-Usp. 28 (11), 972 (1985)].
R. Tsu, Superlattice to Nanoelectronics (Elsevier, Amsterdam, 2005).
L. D. Landau and E. M. Lifshitz, Course of Theoretical Physics, Vol. 5: Statistical Physics, Part 1 (Nauka, Moscow, 1976; Butterworth-Heinemann, Oxford, 1980).
J. Sapriel and B. Djafari Rouhani, Surf. Sci. Rep. 10, 189 (1989).
S. Baroni, S. De Gironcoli, and A. Dal Corso, Rev. Mod. Phys. 73, 515 (2001).
W. Kohn and L. J. Sham, Phys. Rev. [Sect.] A 140, 1133 (1965).
P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, J. Phys.: Condens. Matter 21, 395502 (2009).
Quantum-ESPRESSO: An Integrated Suite of Computer Codes for Electronic-Structure Calculations and Materials Modeling at the Nanoscale; http://www.quantum-espresso.org.
J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
C. Lee and X. Gonze, Phys. Rev. B: Condens. Matter 51, 8610 (1995).
X. Gonze, X. Gonze, J.-C. Charlier, D. C. Allan, and M. P. Teter, Phys. Rev. B: Condens. Matter 50, 13035 (1994).
H. J. Monkhorst and J. D. Pack, Phys. Rev. B: Solid State 13, 5188 (1976).
K. Parlinski, Z. Q. Li, and Y. Kawazoe, Phys. Rev. Lett. 78, 4063 (1997).
P. Carrier, L. J. Lewis, and M. W. C. Dharma-Wardana, Phys. Rev. B: Condens. Matter 64, 195330 (2001).
The Physics of SiO2and Its Interfaces, Ed. by S. T. Pantelides (Pergamon, New York, 1978).
N. Tit and M. W. C. Dharma-Wardana, Phys. Lett. A 254, 233 (1999).
J. Zi, K. Zhang, and X. Xie, Prog. Surf. Sci. 54, 69 (1997).
X. Hu, G. Wang, W. Wu, P. Jiang, and J. Zi, J. Phys.: Condens. Matter 13, L835 (2001).
I. P. Swainson and M. T. Dove, Phys. Rev. Lett. 71, 193 (1993).
A. A. Maradudin, E. W. Montroll, and G. H. Weiss, Theory of Lattice Dynamics in the Harmonic Approximation (Academic, New York, 1963; Mir, Moscow, 1965).
A. K. Sood, J. Menendez, M. Cardona, and K. Ploog, Phys. Rev. Lett. 54, 2115 (1985).
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Original Russian Text © A.N. Rudenko, V.G. Mazurenko, 2010, published in Fizika Tverdogo Tela, 2010, Vol. 52, No. 11, pp. 2253–2258.
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Rudenko, A.N., Mazurenko, V.G. Structural features and atomic dynamics in Si/SiO2 superlattices: First-principles calculations. Phys. Solid State 52, 2409–2414 (2010). https://doi.org/10.1134/S1063783410110302
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DOI: https://doi.org/10.1134/S1063783410110302