Electromechanical behavior of BaTiO3 from first principles

Applied Physics Letters

Volumn 72, Issue 23, 1998, Pages 2981-2983

  García, Alberto ^a   Vanderbilt, David ^b  

^a UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

^b RUTGERS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0041834108     PISSN: 00036951     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.121514     Document Type: Article

References (18)

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2. S. Wada, S.-E. Park, L. E. Cross, and T. R. Shrout, J. Korean Phys. Soc. 32, S1290 (1998).
3. S. de Gironcoli, S. Baroni, and R. Resta, Phys. Rev. Lett. 62, 2853 (1989);
4. F. Bernardini, V. Fiorentini, and D. Vanderbilt, Phys. Rev. B 56, R10024 (1997);
5. G. Sághi-Szabó, R. E. Cohen, and H. Krakauer, Phys. Rev. Lett. (in press).
6. W. Zhong, D. Vanderbilt, and K. M. Rabe, Phys. Rev. Lett. 73, 1861 (1994);
7. Phys. Rev. B 52, 6301 (1995).
8. A. Garcia and D. Vanderbilt (unpublished).
9. See, for example, M. E. Lines and A. M. Glass, Principles and Applications of Ferroelectric and Related Materials (Clarendon, Oxford, 1977).
10. In what follows, Greek subscripts run from 1 to 6 (Voigt scheme).
11. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
12. j is the extended Boltzmann factor and Λ is the extended partition function.
13. A Monte Carlo sweep is completed after each local variable is considered for a "flip attempt" and each component of the homogeneous strain suffers 2L+1 attempted changes, where L is the linear size of the simulation box.
14. Landolt-Börnstein: Numerical Data and Functional Relationships in Science and Technology, New Series, Vol. III/11 (Springer, Berlin, 1989).
15. c's are, respectively, 187, 278, and 403 K, while the theoretical ones are 197, 230, and 295 K.
16. See, for example, M. E. Lines and A. M. Glass, Landolt-Börnstein: Numerical Data and Functional Relationships in Science and Technology, op. cit.;
17. F. Jona and G. Shirane, Ferroelectric Crystals (Pergamon, Oxford, 1962).
18. These results hint that the transition becomes second-order at zero temperature. Such an interpretation is supported by an analysis of the energy surface of the effective Hamiltonian, showing that the distorted rhombohedral minima coalesce continuously into a tetragonal one with increasing field at 0 K.