Abstract
The piezoelectric characteristics of boron-nitride and carbon nanotubes were calculated. The electronic structure of nanotubes was studied using the quantum-chemical semiempirical MNDO method within a molecular-cluster model. The piezoelectric constants e zzz, e xzz, and e xxx of boron nitride nanotubes of two structural modifications (n, n) (n = 5, 6, ..., 9) and (n, 0) (n = 6, 7, ..., 12) were calculated. The values of the piezoelectric constants e zzz of tubular boron nitride are found to be close in order of magnitude to the respective values obtained using nonempirical calculation methods. The piezoelectric constant e xzz of a (6, 6) carbon nanotube doped with substitutional point defects was calculated.
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References
B. A. Strukov and A. P. Levanyuk, Ferroelectric Phenomena in Crystals: Physical Foundations (Nauka, Moscow, 1983; Springer, Berlin, 1998).
W. Harrison, Electronic Structure and Properties of Solids (Freeman, San Francisco, 1980; Mir, Moscow, 1983), Vol. 1.
N. G. Lebedev and M. B. Belonenko, Vestn. Volgogr. Gos. Univ. 2, 79 (1997).
M. B. Belonenko, N. G. Lebedev, and V. V. Nemesh, Khim. Fiz. 17, 131 (1998).
M. B. Belonenko, N. G. Lebedev, and V. V. Nemesh, Zh. Strukt. Khim. 41, 468 (2000).
A. A. Levin, S. P. Dolin, V. L. Lebedev, and T. Yu. Mikhaĭlova, Khim. Fiz. 19, 78 (2000).
R. Saito, M. S. Dresselhaus, and G. Dresselhaus, Physical Properties of Carbon Nanotubes (Imperial College Press, London, 1999).
A. L. Ivanovskiĭ and G. P. Shveĭkin, Quantum Chemistry in Materials Science: Boron, Its Compounds and Alloys (Ural Division of the Russian Academy of Sciences, Yekaterinburg, 1997) [in Russian].
P. Harris, Carbon Nanotubes and Related Structures: New Materials for the Twenty-First Century (Cambridge University Press, Cambridge, 1999; Tekhnosfera, Moscow, 2003).
R. H. Baughman, C. Cui, A. A. Zakhidov, Z. Iqbal, J. N. Barisci, G. M. Spinks, G. G. Wallace, A. Mazzoldi, D. de Rossi, A. G. Rinzler, O. Jaschinski, S. Roth, and M. Kertesz, Science (Washington) 284, 1340 (1999).
B. Vigolo, A. Pénicaud, C. Coulon, C. Sauder, R. Pailler, C. Journet, P. Bernier, and Ph. Poulin, Science (Washington) 290, 1331 (2000).
R. H. Baughman, Science (Washington) 290, 1310 (2000).
R. H. Baughman, A. A. Zakhidov, and W. A. de Heer, Science (Washington) 297, 787 (2002).
T. P. Zhirina and N. G. Lebedev, Abstracts of Papers of the All-Russia Young Fellows’ Conference on Semiconductor Physics and Semiconductor Opto-and Nanoelectronics, St. Petersburg, Russia, 1999 (St. Petersburg, 1999), p. 142 [in Russian].
N. G. Lebedev, I. V. Zaporotskova, and L. A. Chernozatonskiĭ, Abstracts of Invited Lectures and Contributed Papers “Fullerenes and Atomic Clusters,” St. Petersburg, Russia, 2001 (St. Petersburg, 2001), p. 324.
E. J. Mele and P. Kral, Phys. Rev. Lett. 88, 056803 (2002).
S. M. Nakhmanson, A. Calzolari, V. Meunier, J. Bernhole, and M. B. Nardelli, Phys. Rev. B: Condens. Matter 67, 235406 (2003).
N. Sai and E. J. Mele, Phys. Rev. B: Condens. Matter. 68, 241 405 (2003).
P. J. Michalski, N. Sai, and E. J. Mele, Phys. Rev. Lett. 95, 116803 (2005).
R. A. Évarestov, Quantum-Chemical Methods in the Theory of Solids (Leningrad State University, Leningrad, 1982) [in Russian].
M. J. S. Dewar and W. Thiel, J. Am. Chem. Soc. 99, 4899 (1977).
N. F. Stepanov, Quantum Mechanics and Quantum Chemistry (Mir, Moscow, 2001) [in Russian].
P. V. Pavlov and A. F. Khokhlov, Solid-State Physics (Vysshaya Shkola, Moscow, 2000) [in Russian].
L. D. Landau and E. M. Lifshitz, Course of Theoretical Physics, Vol. 7: Theory of Elasticity (Nauka, Moscow, 1987; Pergamon, Oxford, 1987).
M. P. Shaskol’skaya, Crystallography (Vysshaya Shkola, Moscow, 1976) [in Russian].
I. S. Zheludev, Symmetry and Its Applications (Atomizdat, Moscow, 1976) [in Russian].
L. P. Khoroshun, B. P. Maslov, and P. V. Leshchenko, Predicting the Effective Properties of Piezoactive Composite Materials (Naukova Dumka, Kiev, 1989) [in Russian].
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Original Russian Text © N.G. Lebedev, L.A. Chernozatonskiĭ, 2006, published in Fizika Tverdogo Tela, 2006, Vol. 48, No. 10, pp. 1909–1915.
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Lebedev, N.G., Chernozatonskiĭ, L.A. Quantum-chemical calculations of the piezoelectric characteristics of boron nitride and carbon nanotubes. Phys. Solid State 48, 2028–2034 (2006). https://doi.org/10.1134/S1063783406100349
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DOI: https://doi.org/10.1134/S1063783406100349