Enthalpy of formation of various phases and formation energy of point defects in perovskite-type NaNbO3 by first-principles calculation

Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers

Volumn 43, Issue 9 B, 2004, Pages 6793-6798

  Shigemi, Akio ^a   Wada, Takahiro ^a  

^a RYUKOKU UNIVERSITY   (Japan)

Author keywords

Antiferroelectric; Enthalpy of formation; Ferroelectric; First principles pseudopotential calculation; NaNb03; Perovskite; Piezoelectric; Point defect; Sodium niobate

Indexed keywords

ANTIFERROELECTRICITY; DEFECTS; ENTHALPY; FERROELECTRICITY; PEROVSKITE; PIEZOELECTRICITY;

ENTHALPY OF FORMATION; FIRST-PRINCIPLE PSEUDOPOTENTIAL CALCULATIONS; NANBO3; POINT DEFECT; SODIUM NIOBATE;

SODIUM COMPOUNDS;

EID: 10444279134     PISSN: 00214922     EISSN: None     Source Type: Journal    
DOI: 10.1143/JJAP.43.6793     Document Type: Conference Paper

References (16)

1. T. Takenaka, K. Maruyama and K. Sakata: Jpn. J. Appl. Phys. 30 (1991) 2236.
2. T. Wada, A. Fukui and Y. Matsuo: Jpn. J. Appl. Phys. 41 (2002) 7025.
3. T. Wada, K. Tsuji, T. Saito and Y. Matsuo: Jpn. J. Appl. Phys. 42 (2003) 6110.
4. S. P. Solov'ev, Yu. N. Venevtsev and G. S. Zhdanov: Kristallografiya 6 (1961) 218.
5. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh and C. Fiolhais: Phys. Rev. B 46 (1992) 6671.
6. V. Milman, B. Winkler, J. A. White, C. J. Pickard, M. C. Payne, E. V. Akhmatskaya and R. H. Nobes: Int. J. Quantum Chem. 77 (2000) 895.
7. The present calculations were performed using the CASTEP program code (Accelrys Inc., San Diego, CA).
8. D. Vanderbilt: Phys. Rev. B 41 (1990) 7892.
9. G. Kresse and J. Furthmüller: Phys. Rev. B 54 (1996) 11169.
10. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias and J. D. Joannopoulos: Rev. Mod. Phys. 64 (1992) 1045.
11. W. H. Press, S. A. Teukolsky, W. T. Vetterling and B. P. Flannery: Numerical Recipes (Cambridge University Press, Cambridge, 1992) 2nd ed., p. 418.
12. C. S. Barrett, L. Meyer and J. Wasserman: J. Chem. Phys. 47 (1967) 592.
13. O. Kubaschewski, C. B. Alcock and P. J. Spencer: Materials Thermochemistry (Pergamon Press, Oxford, New York, Seoul, Tokyo) 6th ed., p. 257.
14. I. Pozdnyakova, A. Navrotsky, L. Shilkina and L. Reznitchenko: J. Am. Ceram. Soc. 85 (2002) 379.
15. S. B. Zhang, S.-H. Wei, A. Zunger and H. Katayama-Yoshida: Phys. Rev. Lett. 67 (1991) 2339.
16. D. B. Lanks, C. G. Van de Walle, G. F. Neumark, P. E. Blochl and S. T. Pantelides: Phys. Rev. B 45 (1992) 10965.