Theoretical modeling and simulations of perovskite ferroelectrics: From phenomenological approaches to ab initio

1. Ultrahigh strain and piezoelectric behavior in relaxor based ferroelectric single crystals10.1063/1.365983 ↗

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3. Dielectric and piezoelectric properties of 0.91Pb(Zn1/3Nb2/3)O3–0.09PbTiO3 single-crystals10.1143/JJAP.21.1298 ↗

4. Dielectric behavior of phase with lower symmetry lies in between the two single crystals near the (1−x)Pb(Mg1/3Nb2/3)O3–xPbTiO3 morphotropic phase boundary10.1080/07315179008201118 ↗

5. A monoclinic ferroelectric phase in the Pb(Zr1−xTix)O3 solid solution10.1063/1.123756 ↗

6. Universal phase diagram for high-piezoelectric perovskite systems10.1063/1.1384475 ↗

7. Morphotropic domain structures and phase transitions in relaxor-based piezo-/ferroelectric (1−x)Pb(Mg1/3Nb2/3)O3–xPbTiO3 single crystals10.1063/1.372180 ↗

8. Third ferroelectric phase in PMNT single crystals near the morphotropic phase boundary composition10.1103/PhysRevB.64.020102 ↗

9. Structure and high-piezoelectricity in lead oxide solid solutions10.1016/S1359-0286(02)00015-3 ↗

10. Birefringence imaging measurements on the phase diagram of Pb(Mg1/3Nb2/3)O3–PbTiO310.1088/0953-8984/17/10/014 ↗

11. Polarization rotation via a monoclinic phase in the piezoelectric 92% PbZn1/3Nb2/3O3–8%PbTiO310.1103/PhysRevLett.86.3891 ↗

12. Polarization rotation mechanism for ultrahigh electromechanical response in single-crystal piezoelectrics10.1038/35002022 ↗

13. Conformal miniaturization of domains with low domain-wall energy: monoclinic ferroelectric states near the morphotropic phase boundaries10.1103/PhysRevLett.91.197601 ↗

14. Ferroelectric 90° domain evaluation in tetragonal Pb(Mg1/3Nb2/3)O3–PbTiO3 ceramics10.1111/j.1551-2916.2005.00101.x ↗

15. Origin of the giant piezoelectric properties in the [001] domain engineered relaxor single crystals10.1143/JJAP.42.6477 ↗

16. Superior d32∗ and k32∗ coefficients in 0.955Pb(Zn1/3Nb2/3)O3–0.045PbTiO3 and 0.92Pb(Zn1/3Nb2/3)O3–0.08PbTiO3 single crystals poled along [011]10.1016/j.jpcs.2003.10.072 ↗

17. Ultrahigh piezoelectric response perpendicular to special cleavage plane in BaTiO3 single crystals10.1063/1.1844043 ↗

18. Electric-field-induced phase transition in 〈001〉-oriented Pb(Mg1/3Nb2/3)O3–PbTiO3 single crystals10.1088/0953-8984/14/29/103 ↗

19. Phase stability after an electric-field poling in Pb(Mg1/3Nb2/3)1−xTixO3 crystals10.1103/PhysRevB.70.220103 ↗

20. Morphotropic phase boundary in Pb(Ni1/3Nb2/3)O3–PbTiO3 solid solution system10.1016/S0921-5107(02)00491-9 ↗

21. Structure and dielectric relaxation behavior near the MPB for Pb(Mg1/3Nb2/3)O3–Pb(Ni1/3Nb2/3)O3–PbTiO3 ferroelectric ceramics10.1016/j.mseb.2004.03.020 ↗

22. Structure and dielectric properties of Pb(Zn0.2Ni0.8)1/3Nb2/3O3–PbTiO3 ferroelectric ceramic near the morphotropic phase boundary10.1016/j.mseb.2005.04.005 ↗

23. Large electric-field-induced strain in ferroelectric crystals by point-defect-mediated reversible domain switching10.1038/nmat1051 ↗

24. Investigation of polarization switching in (001)c, (110)c, and (111)c oriented Pb(Zn1/3Nb2/3)O3–4.5%PbTiO3 crystals10.1063/1.1699500 ↗

25. Universal static and dynamic properties of the structural transition in Pb(Zn1/3Nb2/3)O310.1103/PhysRevB.69.094104 ↗

26. Growth of Pb((Zn1/3Nb2/3)0.91Ti0.09)O3 single crystals using an allomeric seed crystal and their electrical properties10.1111/j.1551-2916.2004.00991.x ↗

27. Piezoelectric/electrostrictive multimaterial PMN–PT monomorph actuators10.1016/j.jeurceramsoc.2005.03.196 ↗

28. High electric-field-induced strain of Pb(Mg1/3Nb2/3)O3–PbTiO3 crystals in multilayer actuators10.1016/j.ssc.2004.03.006 ↗

29. The proportion of frozen local polarization in relaxor ferroelectrics10.1088/0953-8984/13/5/326 ↗

30. Crystal orientation dependence of piezoelectric properties of lead zirconate titanate near the morphotropic phase boundary10.1063/1.121373 ↗

31. Ferroelectric properties of [110], [001] and [111] poled relaxor single crystals: measurements and modeling10.1016/S1359-6454(02)00422-6 ↗

32. Domain-engineered Pb(Mg1/3Nb2/3)O3–PbTiO3 crystals: enhanced piezoelectricity and optimal domain configurations10.1063/1.1745114 ↗

33. Large enhancement of the piezoelectric response in perovskite crystals by electric bias field antiparallel to polarization10.1063/1.1799231 ↗

34. Role of soft dielectric energy in poling crystals or ceramics and in domain average engineering10.1063/1.1645659 ↗

35. Piezoelectric response of engineered domains in ferroelectrics10.1063/1.1737059 ↗

36. Phenomenologically derived electric field-temperature phase diagrams and piezoelectric coefficients for single crystal barium titanate under fields along different axes10.1063/1.1352682 ↗

37. Morphotropic phase boundary in solid solution systems of perovskite-type oxide ferroelectrics10.1143/JJAP.37.L985 ↗

38. Analysis of ferroelectricity and enhanced piezoelectricity near the morphotropic phase boundary10.1007/978-3-540-31479-0_7 ↗

39. Monoclinic and triclinic phases in higher-order Devonshire theory10.1103/PhysRevB.63.094108 ↗

40. Ferroelectric ordering in the relaxor Pb(Mg1/3Nb2/3)O3 as evidenced by low-temperature phonon anomalies10.1103/PhysRevB.65.172105 ↗

41. Soft and central mode behaviour in Pb(Mg1/3Nb2/3)O3 relaxor ferroelectric10.1088/0953-8984/17/25/022 ↗

42. Order–disorder component in the phase transition mechanism of 18O enriched strontium titanate10.1103/PhysRevLett.94.147601 ↗

43. Off-center Ti model of barium titanate10.1103/PhysRevB.70.134107 ↗

44. Eight-potential-well order–disorder ferroelectric model and effects of random fields10.1063/1.1327612 ↗

45. Multiple tunneling channels order–disorder ferroelectric model and field-induced phase transition in relaxors10.1103/PhysRevB.65.174119 ↗

46. Soft modes in order–disorder ferroelectrics10.1063/1.1392971 ↗

47. Stochastic resonance induced by random fields in ferroelectrics10.1209/epl/i2001-00372-y ↗

48. Dynamics of the freezing process in relaxor ferroelectrics10.1103/PhysRevB.52.3135 ↗

49. Effect of polar nanoregions on giant electrostriction and piezoelectricity in relaxor ferroelectrics10.1103/PhysRevB.69.212105 ↗

50. Analysis of dipole behavior in PMN–PT single crystal from modeling of dielectric spectrum10.1016/j.ceramint.2003.12.083 ↗

51. Domain switching in polycrystalline ferroelectric ceramics10.1038/nmat1485 ↗

52. Macroscopic polarization in crystalline dielectrics - the geometric phase approach10.1103/RevModPhys.66.899 ↗

53. Theory of polarization of crystalline solids10.1103/PhysRevB.47.1651 ↗

54. Electronic-structure theory of crystalline insulators under a homogeneous electric field10.1103/PhysRevB.69.085117 ↗

55. Berry-phase treatment of the homogeneous electric field perturbation in insulators10.1103/PhysRevB.63.155107 ↗

56. First-principles approach to insulators in finite electric fields10.1103/PhysRevLett.89.117602 ↗

57. Ab initio molecular dynamics in a finite homogeneous electric field10.1103/PhysRevLett.89.157602 ↗

58. Oxide chemistry and local structure of PbZrxTi1−xO3 studied by density-functional theory supercell calculations10.1103/PhysRevB.69.144118 ↗

59. Local structure and macroscopic properties in PbMg1/3Nb2/3O3–PbTiO3 and PbZn1/3Nb2/3O3–PbTiO3 solid solutions10.1103/PhysRevB.70.220101 ↗

60. Crystal structure and electric field gradients of PbZrO3 from density functional calculations10.1103/PhysRevB.71.212101 ↗

61. Finite-temperature properties of Pb(Zr1−xTix)O3 alloys from first principles10.1103/PhysRevLett.84.5427 ↗

62. Surface effects and ferroelectric phase transitions in BaTiO3 ultrathin films10.1103/PhysRevB.64.235403 ↗

63. Development of a bond-valence molecular-dynamics model for complex oxides10.1103/PhysRevB.71.054104 ↗

64. Electric-field induced polarization paths in Pb(Zr1−xTix)O3 alloys10.1103/PhysRevB.64.060103 ↗

65. Compositional inversion symmetry breaking in ferroelectric perovskites10.1103/PhysRevLett.84.5636 ↗

66. Anomalous properties in ferroelectrics induced by atomic ordering10.1038/35092530 ↗

67. Huge enhancement of electromechanical responses in compositionally modulated Pb(Zr1−xTix)O310.1103/PhysRevLett.91.067602 ↗

68. Ab initio linear response and frozen phonons for the relaxor PbMg1/3Nb2/3O3

69. Epitaxially strained [001]-(PbTiO3)1(PbZrO3)1 superlattice and PbTiO3 from first principles10.1103/PhysRevB.69.184101 ↗

70. First-principles calculations of piezoelectricity and polarization rotation in Pb(Zr0.5Ti0.5)O310.1103/PhysRevB.68.014112 ↗

71. Critical thickness for ferroelectricity in perovskite ultrathin films10.1038/nature01501 ↗

72. Antiferroelectric behavior in symmetric KNbO3/KTaO3 superlattices10.1103/PhysRevLett.88.097601 ↗

73. Dielectric and ferroelectric behaviors in Pb(Mg1/3Nb2/3)O3–PbTiO3 rhombohedral/tetragonal superlattice10.1063/1.1777821 ↗

74. Strong polarization enhancement in asymmetric three-component ferroelectric superlattices10.1038/nature03261 ↗

75. Ferroelectricity at the nanoscale: local polarization in oxide thin films and heterostructures10.1126/science.1092508 ↗

76. Ferroelectricity in ultrathin perovskite films10.1126/science.1098252 ↗

77. Enhancement of ferroelectricity in strained BaTiO3 thin films10.1126/science.1103218 ↗

78. Unusual phase transitions in ferroelectric nanodisks and nanorods10.1038/nature03107 ↗

79. Ferroelectricity and tetragonality in ultrathin PbTiO3 films10.1103/PhysRevLett.94.047603 ↗

80. Thickness-dependent ferroelectric properties in fully-strained SrRuO3/BaTiO3/SrRuO3 ultra-thin capacitors10.1016/j.tsf.2004.11.225 ↗

81. Novel technique for synthesis and characterization of nanosized Ba1−xSrxSn0.15Ti0.85O3 ceramics10.1002/pssa.200306768 ↗

82. Ferroelectricity in Pb(Zr0.5Ti0.5)O3 thin films: critical thickness and 180° stripe domains10.1103/PhysRevB.70.104108 ↗

83. Phase diagram of ultrathin Pb(Zr0.5Ti0.5)O3 films under strain10.1063/1.1929868 ↗

84. Wu ZQ, Huang ND, Liu ZR, Wu J, Duan WH, Gu BL. Unusual vortex structure in ultrathin Pb(Zr0.5Ti0.5)O3 films. Preprint, cond-mat/0407686. The features of vortex structure in PZT ultrathin films were explored. It was showed that a small antiparallel polarized domain is induced by exerting a local external field, whose size may be much smaller than the microscope tip.

85. Ultrathin films of ferroelectric solid solutions under a residual depolarizing field10.1103/PhysRevLett.93.196104 ↗

86. Magnetic-field-induced electric polarization in multiferroic nanostructures10.1103/PhysRevLett.94.197203 ↗

87. First-principles study of structural and electronic properties of BaTiO3(001) oxygen-vacancy surfaces10.1103/PhysRevB.72.075406 ↗

88. Patterned nanostructure in AgCo/Pt/MgO(001) thin films10.1103/PhysRevB.68.035429 ↗

89. Study of the order–disorder transition in A(B′B″)O3 perrovskite type ceramics10.1111/j.1151-2916.1991.tb06853.x ↗

90. Electrostatic model of atomic ordering in complex perovskite alloys10.1103/PhysRevLett.81.1318 ↗

91. Cluster-variation-method studies on the atomic ordering in complex perovskite alloys10.1103/PhysRevB.61.11918 ↗

92. Kinetic Monte Carlo simulations of crystal growth in ferroelectric alloys10.1103/PhysRevB.71.224101 ↗

93. Ab initio thermodynamics of BacSr(1−c)TiO3 solid solutions10.1103/PhysRevB.71.014111 ↗