Theoretical prediction of new high-performance lead-free piezoelectrics

Chemistry of Materials

Volumn 17, Issue 6, 2005, Pages 1376-1380

  Baettig, Pio ^a,b   Schelle, Charles F ^a   LeSar, Richard ^a,c   Waghmare, Umesh V ^d   Spaldin, Nicola A ^a  

^a University of California   (United States)

^b UNIVERSITY OF FRIBOURG   (Switzerland)

^c LOS ALAMOS NATIONAL LABORATORY   (United States)

^d JAWAHARLAL NEHRU CENTRE FOR ADVANCED SCIENTIFIC RESEARCH   (India)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; BISMUTH; BISMUTH COMPOUNDS; FERROELECTRICITY; LEAD; OXIDES; PEROVSKITE; PIEZOELECTRICITY; POLARIZATION; PROBABILITY DENSITY FUNCTION; STEREOCHEMISTRY; TOXICITY;

DENSITY FUNCTIONAL THEORY; FERROELECTRIC POLARIZATION; LOCAL DENSITY APPROXIMATION; TETRAGONAL DISTORTION;

PIEZOELECTRIC MATERIALS;

BISMUTH; BISMUTH ALUMINATE; BISMUTH GALLATE; LEAD; OXIDE; OXYGEN; PEROVSKITE; TITANIUM; ZIRCONIUM;

ARTICLE; CHEMICAL STRUCTURE; DISPERSION; PIEZOELECTRICITY; POLARIZATION;

EID: 15444376436     PISSN: 08974756     EISSN: None     Source Type: Journal    
DOI: 10.1021/cm0480418     Document Type: Article

References (52)

1. Busch-Vishniac, I. J. Phys. Today 1998, 51, 28.
2. Berlincourt, D. A.; Cmolik, C.; Jaffe, H. Proc. IRE 1960, 48, 220.
3. Cohen, R. E. Nature 1992, 358, 136.
4. Guo, R.; Cross, L. E.; Park, S. E.; Noheda, B.; Cox, D. E.; Shirane, G. Phys. Rev. Lett. 2000, 84, 5423.
5. Eitel, R. E.; Randall, C. A.; Shrout, T. R.; Rehrig, P. W.; Hackenberger, W.; Park, S.-E. Jpn. J. Appl. Phys. 2001, 40, 5999.
6. Eitel, R. E.; Randall, C. A.; Shrout, T. R.; Park, S.-E. Jpn. J. Appl. Phys. 2002, 41, 1.
7. Iniguez, J.; Vanderbilt, D.; Bellaiche, L. Phys. Rev. B 2003, 67, 224107.
8. Cheng, J.-R.; Eitel, R.; Cross, L. E. J. Am. Ceram. Soc. 2003, 86, 2111.
9. Cheng, J.-R.; Cross, L. E. J. Appl. Phys. 2003, 94, 5188.
10. Cheng, J.-R.; Eitel, R.; Li, N.; Cross, L. E. J. Appl. Phys. 2003, 94, 605.
11. Zhang, S.; Priya, S.; Shrout, T. R.; Randall, C. A. J. Appl. Phys. 2003, 93, 2880.
12. Yilmaz, H.; Trolier-McKinstry, S.; Messing, G. L. J. Electroceram. 2003, 11, 217.
13. Grinberg, I.; Rappe, A. M. Appl. Phys. Lett. 2004, 85, 1760.
14. Saito, Y.; Takao, H.; Tani, T.; Nonoyama, T.; Takatori, K.; Homma, T.; Nagaya, T.; Nakamura, M. Nature 2004, 432, 84.
15. Hill, N. A.; Rabe, K. M. Phys. Rev. B 1999, 59, 8759.
16. Seshadri, R.; Hill, N. A. Chem. Mater. 2001, 13, 2892.
17. Wang, J.; Neaton, J. B.; Zheng, H.; Nagarajan, V.; Ogale, S.; Liu, B.; Viehland, D.; Vaithyanathan, V.; Schlom, D.; Waghmare, U. V.; Spaldin, N. A.; Rabe, K. M.; Wuttig, M.; Ramesh, R. Science 2003, 299, 1719.
18. Neaton, J. B.; Ederer, C.; Waghmare, U. V.; Spaldin, N. A.; Rabe, K. M. Phys. Rev. B 2005, 71, 014113.
19. Gavrilyachenko, V. G.; Spinko, R. I.; Martynen, M. A.; Fesenko, R. G. Sov. Phys. Solid State 1970, 12, 1203.
20. Li, Z.; Grimsditch, M.; Foster, C. M.; Chan, S, K. J. Phys. Chem. Solid 1996, 141, 1433.
21. Saghi-Szabo, G.; Cohen, R. E.; Krakauer, H. Phys. Rev. Lett. 1998, 80, 4321.
22. Fujishita, H.; Hoshino, S. J. Phys. Soc. Jpn. 1984, 53, 226.
23. Goldschmidt, V. M. Naturwissenschaften 1926, 14, 477.
24. Naray-Szabo, I. Müegyentemi Közlemények 1947, 32.
25. Halasyamani, P. S.; Poeppelmeier, K. R. Chem. Mater. 1998, 10, 2753.
26. Opik, U.; Pryce, M. L. H. Proc. R. Soc. A 1957, 238, 425.
27. Bader, R. F. W. Mol. Phys. 1960, 3, 137.
28. Hill, N. A. J. Phys. Chem. B 2000, 104, 6694.
29. dos Santos, A. M.; Parashar, S.; Raju, A. R.; Zhao, Y. S.; Cheetham, A. K.; Rao, C. N. R. Solid State Commun. 2002, 122, 49.
30. "http://www.abinit.org", The ABINIT code is a common project of the Universite Catholique de Louvain, Corning Incorporated, and other contributors.
31. Gonze, X. et al. Comput. Mater. Sci. 2002, 25, 478.
32. Baroni, S.; Dal Corso, A.; de Gironcoli, S.; Giannozzi, P. http:// www.pwscf.org.
33. Kresse, G.; Furthmüller, J. Phys. Rev. B 1996, 54, 11169.
34. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188.
35. Shanno, D. F.; Phua, K.-H. Math. Program. 1978, 14, 149.
36. Perdew, J. A.; Zunger, A. Phys. Rev. B 1981, 23, 5048.
37. Ceperley, D. M.; Alder, B. J. Phys. Rev. Lett. 1980, 45, 566.
38. Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758.
39. King-Smith, R. D.; Vanderbilt, D. Phys. Rev. B 1993, 47, R1651.
40. King-Smith, R. D.; Vanderbilt, D. Phys. Rev. B 1994, 49, 5828.
41. Resta, R. Rev. Mod. Phys. 1994, 66, 899.
42. Ghosez, P.; Cockayne, E.; Waghmare, U. V.; Rabe, K. M. Phys. Rev. B 1999, 60, 836.
43. Naray-Szabo, I. Müegyentemi Közlemények 1947, 32.
44. ij, by the elastic constants.
45. Silvi, B.; Savin, A. Nature 1994, 371, 683.
46. Andersen, O. K. Phys. Rev. B 1975, 12, 3060.
47. Zhong, W.; King-Smith, R. D.; Vanderbilt, D. Phys. Rev. Lett. 1994, 73, 1861.
48. Posternak, M.; Resta, R.; Baldereschi, A. Phys. Rev. B 1994, 50, 8911.
49. Ghosez, P.; Gonze, X.; Michenaud, J.-P. Ferroelectrics 1994, 153, 91.
50. Ghosez, P.; Michenaud, J.-P.; Gonze, X. Phys. Rev. B 1998, 58, 6224.
51. Waghmare, U. V.; Rabe, K. M. Phys. Rev. B 1997, 55, 6161.
52. Woodward, P. M. Acta Crystallogr. B 1997, 55, 44.