First-principles modeling of strain in perovskite ferroelectric thin films

Phase Transitions

Volumn 81, Issue 7-8, 2008, Pages 607-622

  Diéguez, Oswaldo ^a   Vanderbilt, David ^b  

^a Massachusetts Institute of Technology Cambridge   (United States)

^b RUTGERS UNIVERSITY   (United States)

Author keywords

Barium titanate; Ferroelectrics; First principles modeling; Misfit strain; Perovskites; Thin films

Indexed keywords

BARIUM TITANATE; FERROELECTRIC MATERIALS; FERROELECTRIC THIN FILMS; FERROELECTRICITY; OXIDE MINERALS; PEROVSKITE; PHASE TRANSITIONS; SOLID STATE PHYSICS; THICK FILMS; THIN FILMS;

EPITAXIALLY GROWN; FERROELECTRICS; FILM MATERIALS; FIRST-PRINCIPLES CALCULATIONS; FIRST-PRINCIPLES MODELING; MISFIT STRAIN; MISFIT STRAINS; PEROVSKITES;

FERROELECTRIC FILMS;

EID: 49149087586     PISSN: 01411594     EISSN: 10290338     Source Type: Journal    
DOI: 10.1080/01411590802233388     Document Type: Review

References (42)

1. C.H. Ahn, K.M. Rabe, and J.-M. Triscone, Ferroelectricity at the nanoscale: local polarization in oxide thin films and heterostructures, Science 303 (2004), p. 488.
2. M. Dawber, K.M. Rabe, and J.F. Scott, Physics of thin-film ferroelectric oxides, Rev. Mod. Phys. 77 (2005), p. 1083.
3. J. Junquera and P. Ghosez, in Handbook of Theoretical and Computational Nanotechnology, M. Rieth and W. Schommers, eds., American Scientific, Stevenson Ranch, CA, 2006.
4. I.A. Kornev, H. Fu, and L. Bellaiche, Properties of ferroelectric ultrathin films from first principles, J. Mater. Sci. 41 (2006), p. 137.
5. A.-B. Posadas, M. Lippmaa, F.J. Walker, M. Dawber, C.H. Ahn, and J.-M. Triscone, Growth and novel applications of epitaxial oxide thin films, Top. Appl. Phys. 108 (2007), p. 219.
6. K.M. Rabe, Theoretical investigations of epitaxial strain effects in ferroelectric oxide thin films and superlattices, Curr. Opin. Solid St. Mater. Sci. 9 (2005), p. 122.
7. J. Schwarzkopf and R. Fornari, Epitaxial growth of ferroelectric oxide films, Prog. Cryst. Growth. Ch. 52 (2006), p. 159.
8. J.F. Scott, Applications of modern ferroelectrics, Science 315 (2007), p. 954.
9. 3 thin films, Science 306 (2004), p. 1005.
10. 3, Nature 430 (2004), p. 758.
11. 3, Phys. Rev. B 69 (2004), p. 212101.
12. O. Diéguez, K.M. Rabe, and D. Vanderbilt, First-principles study of epitaxial strain in perovskites, Phys. Rev. B 72 (2005), p. 144101.
13. N.A. Pertsev, A.G. Zembilgotov, and A.K. Tagantsev, Effect of mechanical boundary conditions on phase diagrams of epitaxial ferroelectric thin films, Phys. Rev. Lett. 80 (1998), p. 1988.
14. _, Equilibrium states and phase transitions in epitaxial ferroelectric thin films, Ferroelectrics 223 (1999), p. 79.
15. P. Hohenberg and W. Kohn, Inhomogeneous electron gas, Phys. Rev. 136 (1964), p. B864.
16. W. Kohn and L.J. Sham, Self-consistent equations including exchange and correlation effects, Phys. Rev. 140 (1965), p. A1133.
17. X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet et al., First-principles computation of material properties: the ABINIT software project, Comput. Mater. Sci. 25 (2002), p. 478, visit www.abinit.org.
18. S. Baroni, A. Dal Corso, S. de Gironcoli, P. Giannozzi, C. Cavazzoni, G. Ballabio, S. Scandolo, G. Chiarotti, P. Focher, A. Pasquarello et al., www.quantum-espresso.org
19. J.M. Soler, E. Artacho, J.D. Gale, A. Garcí a, J. Junquera, P. Ordejón, and D. Sánchez-Portal, The SIESTA method for ab initio order-N materials simulation, J. Phys.: Condens. Matter 14 (2002), p. 2745, visit www.uam.es/siesta
20. G. Kresse and J. Hafner, Ab initio molecular dynamics for liquid metals, Phys. Rev. B 47 (1993), p. 558;
21. G. Kresse and J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B 54 (1996), p. 11169.
22. P.E. Blöchl, Projector augmented-wave method, Phys. Rev. B 50 (1994), p. 17953.
23. D.M. Ceperley and B.J. Alder, Ground state of the electron gas by a stochastic method, Phys. Rev. Lett. 45 (1980), p. 566.
24. 3, Ferroelectrics 164 (1997), p. 143.
25. H.J. Monkhorst and J.D. Pack, Special points for Brillouin-zone integrations, Phys. Rev. B 13 (1976), p. 5188.
26. K. Capelle, A bird's-eye view of density-functional theory, Braz. J. Phys. 36 (2006), p. 1318.
27. R.M. Martin, Electronic Structure: Basic Theory and Practical Methods, Cambridge University Press, Cambridge, UK, 2004.
28. 3 thin films-thermodynamic calculations and phase-field simulations, Appl. Phys. Lett. 83 (2003), p. 1608.
29. R.D. King-Smith and D. Vanderbilt, First-principles investigation of ferroelectricity in perovskite compounds, Phys. Rev. B 49 (1994), p. 5828.
30. J.S. Speck and W. Pompe, Domain configurations due to multiple misfit relaxation mechanisms in epitaxial ferroelectric thin-films. 1. theory, J. Appl. Phys. 76 (1994), p. 766.
31. N.A. Pertsev and V.G. Koukhar, Polarization instability in polydomain ferroelectric epitaxial thin films and the formation of heterophase structures, Phys. Rev. Lett. 84 (2000), p. 3722.
32. D. Vanderbilt, Soft self-consistent pseudopotentials in a generalized eigenvalue formalism, Phys. Rev. B 41 (1990), p. 7892.
33. W. Zhong, R.D. King-Smith, and D. Vanderbilt, Giant LO-TO splittings in perovskite ferroelectrics, Phys. Rev. Lett. 72 (1994), p. 3618.
34. 3, Phys. Rev. B 52 (1995), p. 6301.
35. 3 from first principles, Phys. Rev. B 69 (2004), p. 184101.
36. 3 from first principles, Phys. Rev. B 71 (2005), p. 024102.
37. 3, J. Appl. Phys. 100 (2006), p. 084104.
38. A.R. Akbarzadeh, L. Bellaiche, J. Íñliguez, and D. Vanderbilt, Theoretical phase diagram of ultrathin films of incipient ferroelectrics, Appl. Phys. Lett. 90 (2007), p. 242918.
39. 3 from first principles, Phys. Rev. Lett. 97 (2006), p. 267602.
40. 3 heterostructures, Phys. Rev. B 77 (2008), p. 115350.
41. C. Ederer and N. Spaldin, Effect of epitaxial strain on the spontaneous polarization of thin film ferroelectrics, Phys. Rev. Lett. 95 (2005), p. 257601.
42. H.N. Lee, S.M. Nakhmanson, M.F. Chisholm, H.M. Christen, K.M. Rabe, and D. Vanderbilt, Suppressed dependence of polarization on epitaxial strain in highly polar ferroelectrics, Phys. Rev. Lett. 98 (2005), p. 217602.