Modelling of nanoscale ferroelectrics from atomistic simulations

Current Opinion in Solid State and Materials Science

Volumn 9, Issue 3, 2005, Pages 114-121

  Ponomareva, I ^a   Naumov, I ^a   Kornev, I ^a   Fu, H ^a   Bellaiche, L ^a  

^a UNIVERSITY OF ARKANSAS   (United States)

Author keywords

Atomistic simulations; Ferroelectric nanostructures; First principles techniques; Nanodomains

Indexed keywords

BOUNDARY CONDITIONS; FERROELECTRIC MATERIALS; MATERIALS SCIENCE; PHYSICAL PROPERTIES;

ATOMISTIC SIMULATIONS; FERROELECTRIC NANOSTRUCTURES; FIRST-PRINCIPLES TECHNIQUES; NANODOMAINS;

NANOSTRUCTURED MATERIALS;

EID: 33747113333     PISSN: 13590286     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cossms.2006.05.003     Document Type: Article

References (54)

1. Scott J.F. Ferroelectric memories (2000), Springer-Verlag, Berlin
2. Scott J.F. High-dielectric constant thin films for dynamic random access memories (DRAM). Annu Rev Mater Sci 28 (1998) 79-100
3. Kim K., and Song Y.J. Integration technology for ferroelectric memory devices. Microelectron Reliab 43 (2003) 385-398
4. Dimos D., and Mueller C.H. Perovskite thin films for high-frequency capacitor applications. Annu Rev Mater Sci 28 (1998) 397-419
5. Kornev I.A., Fu H., and Bellaiche L. Properties of ferroelectric ultrathin films from first principles. J Mater Sci 41 (2006) 137-145
6. Ahn C.H., Rabe K.M., and Triscone J.-M. Ferroelectricity at the nanoscale: local polarization in oxide thin films and heterostructures. Science 303 (2004) 488-491
7. Urban J.J., Yun S.Y., Gu Q., and Par H. Synthesis of single-crystalline perovskite nanorods composed of barium titanate and strontium titanate. J Am Chem Soc 124 (2002) 1186-1187
8. Yun W.S., Urban J.J., Gu Q., and Park H. Ferroelectric properties of individual barium titanate nanowires investigated by scanned probe microscopy. Nano Lett 2 (2002) 447-450
9. Urban J.J., Spanier J.E., Ouyang L., Yun W.S., and Park H. Single-crystalline barium titanate nanowires. Adv Matter 15 (2003) 423-426
10. Wang Y.G., Zhong W.L., and Zhang P.L. Size driven phase transition in ferroelectric particles. Solid State Commun 90 (1994) 329-332
11. 3 ultrafine particles of different sizes. J Phys: Condens Matter 5 (1993) 2619-2624
12. Zhou Q.F., Zhang J.X., Chan H.L.W., and Choy C.L. Effects of particles size on the vibrational modes of ultrafine lead titanate particles. Ferroelectrics 195 (1997) 211-214
13. Limmer S.J., Hubler T.L., and Cao G. Nanorods of various oxides and hierarchically structured mesoporous silica by sol-gel electrophoresis. J Sol-Gel Sci Technol 26 (2003) 577-581
14. Limmer S.J., Seraji S., Wu Y., Chou T.P., Nguyen C., and Cao G. Template-based growth of various oxide nanorods by sol-gel electrophoresis. Adv Funct Mater 12 (2002) 59-64
15. 3 nanocrystals. Jpn J Appl Phys 41 (2002) 7170-7175
16. 3 nanotubes and nanofibers. Chem Mater 17 (2005) 5909-5919
17. O'Brien S., Murray C.B., and Brus L.E. Synthesis of monodisperse nanoparticles of barium titanate: toward a generalized strategy of oxide nanoparticle synthesis. J Am Chem Soc 123 (2001) 12085-12086
18. Luo Y., Szafraniak I., Zakharov N.D., Nagarajan V., Steinhart M., Wehrspohn R.B., et al. Nanoshell tubes of ferroelectric lead zirconate titanate and barium titanate. Appl Phys Lett 83 (2003) 440-442
19. Rhee Y.J., Halley J., Hautman J., and Rahman A. Ewald methods in molecular dynamics for systems of finite extent in one of three dimensions. Phys Rev B 40 (1989) 36-42
20. Jensen P.J. Rapid evaluation of oscillating lattice sums. Ann Physik 6 (1997) 317-326
21. Brodka A. Ewald type summation method for electrostatic interactions in computer simulations of a three-dimensional system periodic in one direction. Chem Phys Lett 363 (2002) 604-609
22. Brodka A., and Grzybowski A. Electrostatic interactions in computer simulations of a three-dimensional system periodic in two directions: Ewald-type summation. J Chem Phys 117 (2002) 8208-8211
23. Naumov I., and Fu H. A new method for determining dipole-dipole energy in 1D and 2D systems. Condens-Matter (2005) 0505497
24. Ponomareva I., Naumov I., Kornev I., Fu H., and Bellaiche L. Atomistic treatment of depolarizing energy and field in ferroelectric nanostructures. Phys Rev B 72 (2005) 140102/1-140102/4
25. 3 from first principles. Phys Rev Lett 73 (1994) 1861-1864
26. 3. Phys Rev B 52 (1995) 6301-6312
27. Kittel C. Introduction to solid state physics. 7th ed. (1996), John Wiley and Sons, Inc.
28. Junquera J., and Ghosez P. Critical thickness for ferroelectricity in perovskite ultrathin films. Nature 422 (2003) 506-509
29. Fong D., Stephenson G., Streiffer S., Eastman J., Auciello O., Fuoss P., et al. Ferroelectricity in ultrathin perovskite films. Science 304 (2004) 1650-1653
30. Kornev I., Fu H., and Bellaiche L. Ultrathin films of ferroelectric solid solutions under residual depolarizing field. Phys Rev Lett 93 (2004) 196104/1-196104/4
31. Vedmedenko E.Y., Oepen H.P., and Kirschner J. Size-dependent magnetic properties in nanoplatelets. J Magn Magn Mater 256 (2003) 237-242
32. Hohenberg P., and Kohn W. Inhomogeneous electron gas. Phys Rev 136 (1964) B864-B871
33. Kohn W., and Sham L.J. Self-consistent equations including exchange and correlation effects. Phys Rev 140 (1965) A1133-A1138
34. 3 nanoscopic structures. Appl Phys Lett 84 (2004) 251-253
35. 3 based on first-principles calculations. J Phys: Condens Matter 11 (1999) 9679-9690
36. 3. AIP Conf Proc 535 (2000) 273-282
37. 3 ultrathin films. Phys Rev B 64 (2001) 235403/1-235403/7
38. Ponomareva I., Naumov I., and Bellaiche L. Low-dimensional ferroelectrics under different electrical and mechanical boundary conditions. Phys Rev B 72 (2005) 214118-1-214118-5
39. 3 alloys from first principles. Phys Rev Lett 84 (2000) 5427-5430
40. 3 thin films. Phys Rev B 67 (2003) 054107/1-054107/10
41. 3. Phys Rev B 69 (2004) 212101-1-4
42. 3 ultrathin films from first principles. Appl Phys Lett 86 (2005) 132904/1-132904/3
43. Naumov I., Bellaiche L., and Fu H. Unusual phase transitions in ferroelectric nanodisks and nanorods. Nature 432 (2005) 737-740
44. Fu H., and Bellaiche L. Ferroelectricity in barium titanate quantum dots and wires. Phys Rev Lett 91 (2003) 257601-1-4
45. 3 quantum dots. In: Davies P.K., and Singh D. (Eds). Proceedings of the conference on fundamental physics of ferroelectrics (2003), AIP, Woodbury, New York 139-145
46. 3 ultrathin films under stress-free and open-circuit electrical boundary conditions. Phys Rev B 70 (2004) 220102/1-220102/4
47. Hubert A., and Schafer R. Magnetic domains (2000), Springer p. 167-8
48. Ginzburg V.L. Phase transitions in ferroelectrics (some historical remarks). Ferroelectrics 267 (2002) 23-32
49. Geneste G., Bousquet E., Junquera J., and Ghosez P. Condens-Matter (2005) 0503362
50. Soler J.M., Artacho E., Gale J., Garcia A., Junquera J., Ordejon P., et al. The SIESTA method for ab initio order-N materials simulation. J Phys: Condens Matter 14 (2002) 2745-2779
51. 3 ultrathin films. Appl Phys Lett 76 (2000) 2767-2769
52. King-Smith R.D., and Vanderbilt D. First-principles investigation of ferroelectricity in perovskite compounds. Phys Rev B 49 (1994) 5828-5844
53. Cohen R.E. Origin of ferroelectricity in perovskite oxides. Nature 358 (1992) 136-138
54. 3 nanowires. Nano Lett 6 (2006) 735-739