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First-principles Studies of Phase Stability and the Neutral Atomic Vacancies in LiNbO3, NaNbO3 and KNbO3

Published online by Cambridge University Press:  26 February 2011

Akio Shigemi  and
Takahiro Wada
Akio Shigemi
Affiliation:
[email protected], Ryukolku University, Materials Chemistry, 1-5 Yokotani Setaoe Cho, Otsu, Shiga, 520-2194, Japan, +81-77-543-7686, +81-77-543-7483
Takahiro Wada
Affiliation:
[email protected], Ryukoku University, Materials Chemistry, Japan
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Abstract

We overall evaluated the enthalpies of formation and the formation energies of neutral vacancies in ANbO3 (A = Li, Na, K) using a plane-wave pseudopotential method within a density functional formalism. The LiNbO3 phase with the LiNbO3-type structure was confirmed to have lower enthalpy of formation than that with perovskite- or ilmenite-type structure. The NaNbO3 (R3c) and KNbO3 (Bmm2 and R3m) phases with the lowest symmetry were found to have the lowest enthalpy of formation. The formation energy of a A vacancy was found to be the lowest under an oxidizing atmosphere and that of an O vacancy was found to be the lowest under a reducing atmosphere. The formation energy of a Nb vacancy was the highest under both oxygen-rich and -poor conditions. These results are in agreement with the empirical rule that B site defects in perovskite-type oxide do not exist.

Keywords

piezoelectricdefectssimulation
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 902: Symposium T – Ferroelectric Thin Films XIII , 2005 , 0902-T10-46
Copyright
Copyright © Materials Research Society 2006

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References

1 Kumada, N., Ozawa, N., Muto, F. and Kinomura, N., J. Solid State Chem. 57, 267 (1985).Google Scholar
2 Mehta, A., Navrotsky, A., Kumada, N. and Kinomura, N., J. Solid State Chem. 102, 213 (1993).Google Scholar
3 Shiozaki, Y., Nakamura, E. and Mitsui, T.: Landolt-Börnstein (Springer-Verlag, Berlin Heidelberg, New York, 2001) vol. III/36A1, p. 67.Google Scholar
4 Kus, C., Ptak, V. S., Smiga, W., Ferroelectrics 124, 249 (1991).Google Scholar
5 Shirane, G., Newnham, R. E. and Pepinsky, R., Phys. Rev. 96, 581 (1954).Google Scholar
6 Shigemi, A. and Wada, T., Jpn. J. Appl. Phys., to be submitted.Google Scholar
7 Shigemi, A. and Wada, T., Jpn. J. Appl. Phys. 43, 6793 (2004).Google Scholar
8 Shigemi, A. and Wada, T., Jpn. J. Appl. Phys. 43, 8048 (2005).Google Scholar
9 Milman, V., Winkler, B., White, J. A., Pickard, C. J., Payne, M. C., Akhmatskaya, E. V. and Nobes, R. H., Int. J. Quantum Chem. 77, 895 (2000).Google Scholar
10 Perdew, J. P., Chevary, J. A., Vosko, S. H., Jackson, K. A., Pederson, M. R., Singh, D. J. and Fiolhais, C., Phys. Rev. B 46, 6671(1992).Google Scholar
11 Monkhorst, H. J. and Pack, J. D., Phys. Rev. B 13, 5188 (1976).Google Scholar
12 Vanderbilt, D., Phys. Rev. B 41, 7892 (1990).Google Scholar
13 Kresse, G. and Furthmüller, J., Phys. Rev. B 54, 11169 (1996).Google Scholar
14 Payne, M. C., Teter, M. P., Allan, D. C., Arias, T. A. and Joannopoulos, J. D., Rev. Mod. Phys. 64, 1045 (1992).Google Scholar
15 Press, W. H., Teukolsky, S. A., Vetterling, W. T. and Flannery, B. P.: Numerical Recipes (Cambridge University Press, Cambridge, 1992) 2nd ed., p. 418.Google Scholar
16 Barrett, C. S., Meyer, L. and Wasserman, J., J. Chem. Phys. 47, 592 (1967).Google Scholar
17 Kubaschewski, O., Alcock, C. B. and Spencer, P. J.: Materials Thermochemistry (Pergamon Press, Oxford, 1993) 6th ed., p. 167.Google Scholar
18 Kubaschewski, O., Alcock, C. B. and Spencer, P. J.: Materials Thermochemistry (Pergamon Press, Oxford, 1993) 6th ed., p. 257.Google Scholar
19 Pozdnyakova, I., Navrotsky, A., Shilkina, L. and Reznitchenko, L., J. Am. Ceram. Soc. 85, 379 (2002).Google Scholar