Tunability of the dielectric response of epitaxially strained SrTiO 3 from first principles

Physical Review B - Condensed Matter and Materials Physics

Volumn 71, Issue 2, 2005, Pages

  Antons, Armin ^a,b   Neaton, J B ^a,c   Rabe, Karin M ^a   Vanderbilt, David ^a  

^a RUTGERS UNIVERSITY   (United States)

^b FORSCHUNGSZENTRUM JÜLICH   (Germany)

^c LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

STRONTIUM; STRONTIUM TITANATE; TITANIUM DIOXIDE; TITANIUM TRIOXIDE; UNCLASSIFIED DRUG;

ARTICLE; DENSITY FUNCTIONAL THEORY; DIELECTRIC CONSTANT; ELECTRIC FIELD; FILM; NONLINEAR SYSTEM; PARAMETER; PHONON; STRESS STRAIN RELATIONSHIP;

EID: 17044375764     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.71.024102     Document Type: Article

References (49)

1. S. J. Fiedziuszko, I. C. Hunter, T. Itho, Y. Kobayashi, T. Nishikawa, S. N. Stitzer, and K. Wakino, IEEE Trans. Microwave Theory Tech. 50, 706 (2002).
2. V. K. Varadan, D. K. Gohdgaonkar, V. V. Varadan, J. F. Kelly, and P. Glikerdas, Microwave J. 35 (1), 116 (1992).
3. J. S. Horwitz, D. B. Chrisey, J. M. Pond, R. C. Y. Auyeung, C. M. Cotell, K. S. Grabowski, P. C. Dorsey, and M. S. Kluskens, Integr. Ferroelectr. 8, 53 (1995).
4. Y. Yoneda, K. Sakaue, and H. Terauchi, Surf. Sci. 529, 283 (2003).
5. W. Qing, W. Lian-wei, X. Shuo, S. Qin-wo, and L. Cheng-lu, J. Funct. Mater. 8, 128 (2002).
6. Y. Gim, T. Hudson, Y. Fan, C. Kwon, A. T. Findikoglu, B. J. Gibbons, B. H. Park, and Q. X. Jia, Appl. Phys. Lett. 77, 1200 (2000).
7. L. A. Knauss, J. M. Pond, J. S. Horowitz, D. B. Chrisey, C. H. Mueller, and R. Treece, Appl. Phys. Lett. 69, 25 (1996).
8. C. L. Canedy, H. Li, S. P. Alpay, L. Salamanca-Riba, A. L. Roytburd, and R. Ramesh, Appl. Phys. Lett. 77, 1695 (2000).
9. N. A. Pertsev, A. G. Zembilgotov, and A. K. Tagantsev, Phys. Rev. Lett. 80, 1988 (1998).
10. A. R. James and X. X. Xi, J. Appl. Phys. 92, 6149 (2002).
11. B. H. Park, E. J. Peterson, Q. X. Jia, J. Lee, X. Zeng, W. Si, and X. X. Xi, Appl. Phys. Lett. 78, 533 (2001).
12. Z.-G. Ban and S. P. Alpay, J. Appl. Phys. 93, 504 (2003).
13. H. C. Li, W. Si, A. D. West, and X. X. Xi, Appl. Phys. Lett. 73, 190 (1998).
14. S. Hyun and K. Char, Appl. Phys. Lett. 79, 254 (2001).
15. J. H. Haeni, P. Irvin, W. Chang, R. Uecker, P. Reiche, Y. L. Li, S. Choudhury, W. Tian, M. E. Hawley, B. Craigo, A. K. Tagantsev, X. Q. Pan, S. K. Streiffer, L. Q. Chen, S. W. Kirchoefer, J. Levy, and D. G. Schlom, Nature (London) 430, 758 (2004).
16. P. A. Fleury, J. F. Scott, and J. M. Worlock, Phys. Rev. Lett. 21, 16 (1968).
17. A. S. Chaves, F. C. S. Barreto, and L. A. A. Ribeiro, Phys. Rev. Lett. 37, 618 (1976).
18. R. Migoni, H. Bilz, and D. Bäuerle, Phys. Rev. Lett. 37, 1155 (1976).
19. K. A. Müller and H. Burkard, Phys. Rev. B 19, 3593 (1979).
20. K. A. Müller, W. Berlinger, and E. Tosatti, Z. Phys. B: Condens. Matter 84, 277 (1991).
21. R. Martonák and E. Tosatti, Phys. Rev. B 49, 12 596 (1994).
22. W. Zhong and D. Vanderbilt, Phys. Rev. B 53, 5047 (1996).
23. W. Zhong and D. Vanderbilt, Phys. Rev. Lett. 74, 2587 (1995).
24. R. A. Cowley, Phys. Rev. 134, A981 (1964).
25. J. M. Worlock, in Structural Phase Transitions and Soft Modes, edited by E. J. Samuelsen, E. Andersen, and J. Feder (Universitetsforlaget, Oslo, 1971).
26. H. Uwe and T. Sakudo, Phys. Rev. B 13, 271 (1976).
27. R. D. King-Smith and D. Vanderbilt, Phys. Rev. B 49, 5828 (1994).
28. C. LaSota, C. Z. Wang, R. Yu, and H. Krakauer, Ferroelectrics 194, 109 (1997).
29. C. LaSota, C. Z. Wang, R. Yu, and H. Krakauer, in First-Principles Calculations for Ferroelectrics: Fifth Williamsburg Workshop, edited by R. E. Cohen (AIP, Woodbury, NY, 1998), p. 139.
30. W. Zhong, D. Vanderbilt, and K. M. Rabe, Phys. Rev. Lett. 73, 1861 (1994).
31. N. Sai and D. Vanderbilt, Phys. Rev. B 62, 13 942 (2000).
32. N. A. Pertsev, A. K. Tagantsev, and N. Setter, Phys. Rev. B 61, R825 (2000).
33. N. A. Pertsev, A. K. Tagantsev, and N. Setter, Phys. Rev. B 65, 219901 (E) (2002).
34. S. Baroni, A. Dal Corso, S. de Gironcoli, and P. Giannozzi, http://www.pwscf.org
35. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
36. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
37. N. Sai, K. M. Rabe, and D. Vanderbilt, Phys. Rev. B 66, 104108 (2002).
38. I. Souza, J. Íñiguez, and D. Vanderbilt, Phys. Rev. Lett. 89, 117602 (2002).
39. P. Umari and A. Pasquarello, Phys. Rev. Lett. 89, 157602 (2002).
40. K. M. Rabe, MRS Proc. 718, edited by K. Poeppelmeier, A. Navrotsky, and R. Wentzcovitch (Materials Research Society, 2002).
41. H. Fu and L. Bellaiche, Phys. Rev. Lett. 91, 257601 (2003).
42. mic(r)-ε is the difference between the microscopic and macroscopic fields.
43. The accuracy of the lattice susceptibility when computed in this manner depends on the fit of the energy expansion coefficients in Eq. (6). At compressive strains near the ferroelectric phase transition, the energy as expressed in Eq. (4) has a very small quadratic coefficient b, and is thus increasingly difficult to fit reliably. This is especially problematic because, as can be seen from Eqs. (6) and (11), the dielectric constant in zero electric field depends only on the quadratic term in the energy expansion. Thus, for compressive strains larger than 0.4%, we adjust b so that the zero-field dielectric constant obtained from (11) agrees with that obtained from DFPT. For these strain values, only the fourth order coefficient d is fitted using the energy expansion.
44. R. D. King-Smith and D. Vanderbilt, Phys. Rev. B 47, 1651 (1993).
45. W. Zhong, D. Vanderbilt, R. D. King-Smith, and K. M. Rabe, Ferroelectrics 164, 291 (1995).
46. A. F. Devonshire, Philos. Mag. 40, 1040 (1949).
47. R. Auer, E. Brecht, K. Herrmann, and R. Schneider, Physica C 299, 177 (1998).
48. D. Fuchs, C. W. Schneider, R. Schneider, and H. Rietschel, J. Appl. Phys. 85, 7362 (1999).
49. J. B. Neaton and K. M. Rabe, Appl. Phys. Lett. 82, 1586 (2003).