Heterovalent and (formula presented)-atom effects in (formula presented) perovskite alloys

Physical Review B - Condensed Matter and Materials Physics

Volumn 59, Issue 3, 1999, Pages 1834-1839

  Bellaiche, L ^a   Padilla, J ^a   Vanderbilt, David ^a  

^a RUTGERS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000637817     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.59.1834     Document Type: Article

References (46)

1. K. Uchino, Piezoelectric Actuators and Ultrasonic Motors (Kluwer Academic, Boston, 1996).
2. T. Tanaka, Ferroelectrics 40, 167 (1982).
3. L. M. Sheppard, Ceram. Bull. 71, 85 (1992).
4. M. A. Akbas and P. K. Davies, J. Am. Ceram. Soc. 81, 670 (1998).
5. S.-E. Park and T. R. Shrout, J. Appl. Phys. 82, 1804 (1997).
6. D. Vanderbilt, Curr. Opin. Solid State Mater. Sci. 2, 701 (1997).
7. G. Saghi-Szabo, R. E. Cohen, and H. Krakauer, Phys. Rev. Lett. 80, 4321 (1998).
8. N. Marzari and D. Vanderbilt, in First-Principles Calculations for Ferroelectrics: Fifth Williamsburg Workshop, edited by R. E. Cohen (AIP, Woodbury, NY, 1998), p. 146.
9. L. Bellaiche, J. Padilla, and David Vanderbilt, in First-Principles Calculations for Ferroelectrics: Fifth Williamsburg Workshop, (Ref. 8), p. 11.
10. G. Saghi-Szabo and R. E. Cohen, Ferroelectrics 194, 287 (1997).
11. M. Wensell and H. Krakauer, in First-Principles Calculations for Ferroelectrics: Fifth Williamsburg Workshop (Ref. 8), p. 165.
12. B. P. Burton and R. E. Cohen, Phys. Rev. B 52, 792 (1995).
13. B. P. Burton, R. P. McCormack, B. H. Toby, and E. K. Goo, Ferroelectrics 194, 187 (1997).
14. U. Treiber and S. Kemmler-Sack, J. Solid State Chem. 43, 51 (1982).
15. A. J. Jacobson, B. M. Collins, and B. E. F. Fender, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. B32, 1083 (1976).
16. S. M. Allen and J. W. Cahn, Acta Metall. 20, 27 (1972).
17. R. Guo, A. S. Bhalla, and L. E. Cross, J. Appl. Phys. 75, 4704 (1994).
18. I. T. Kim, S. J. Chung, and K. S. Hong, Ferroelectrics 173, 125 (1995).
19. E. Husson, Mater. Res. Bull. 25, 539 (1990).
20. E. Husson, Mater. Res. Bull. 23, 357 (1988).
21. J. Chen, J. Am. Ceram. Soc. 72, 593 (1989).
22. M. A. Akbas and P. K. Davies, J. Mater. Res. 12, 2617 (1997).
23. W. Zhong, D. Vanderbilt, and K. M. Rabe, Phys. Rev. Lett. 73, 1861 (1994);
24. W. ZhongD. VanderbiltK. M. RabePhys. Rev. B 52, 6301 (1995).
25. U. Waghmare and K. Rabe, Phys. Rev. B 55, 6161 (1997).
26. H. Krakauer, R. Yu, C.-Z. Wang, and C. LaSota, Ferroelectrics 206-207, 133 (1998).
27. J. Padilla, W. Zhong, and D. Vanderbilt, Phys. Rev. B 53, R5969 (1996).
28. A. García and D. Vanderbilt, in First-Principles Calculations for Ferroelectrics: Fifth Williamsburg Workshop (Ref. 8), p. 53.
29. A. García and D. Vanderbilt, Appl. Phys. Lett. 72, 2981 (1998).
30. K. M. Rabe and E. Cockayne, in First-Principles Calculations for Ferroelectrics: Fifth Williamsburg Workshop (Ref. 8), p. 61.
31. L. Bellaiche and D. Vanderbilt, Phys. Rev. Lett. 81, 1318 (1998).
32. T. Egami, W. Domowski, M. Akbas, and P. K. Davies, in First Principles Calculations for Ferroelectrics: Fifth Williamsburg Workshop (Ref. 8), p. 1.
33. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
34. R. D. King-Smith and D. Vanderbilt, Phys. Rev. B 49, 5828 (1994).
35. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).
36. J. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
37. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
38. R. D. King-Smith and D. Vanderbilt, Phys. Rev. B 47, 1651 (1993).
39. In contrast, M. Wensell and H. Krakauer (private communication) find a LDA relaxation energy for (Formula presented) PZN, which is about 10% smaller than ours, leaving the (Formula presented) structure slightly lower in energy. The reasons for this discrepancy are not currently fully understood.
40. M. DiDomenico and S. H. Wemple, J. Appl. Phys. 40, 720 (1969).
41. S. Nomura and H. Arima, Jpn. J. Appl. Phys. 11, 358 (1973).
42. V. A. Bokov and I. E. Mylnikova, Fiz. Tverd. Tel. (Leningrad) 2, 2728 (1960) [Sov. Phys. Solid State2, 2428 (1961)].
43. CRC Handbook of Chemistry and Physics, edited by D. R. Lide (CRC Press, Boca Raton, FL, 1998), and references therein.
44. W. Zhong, R. D. King-Smith, and D. Vanderbilt, Phys. Rev. Lett. 72, 3618 (1994).
45. M. Posternak, R. Resta, and A. Baldereschi, Phys. Rev. B 50, 8911 (1994).
46. I.-W. Chen, P. Li, and Y. Wang, J. Phys. Chem. Solids 57, 1525 (1996).