Diffuse scattering and local structure modeling in ferroelectrics

Zeitschrift fur Kristallographie

Volumn 226, Issue 2, 2011, Pages 113-125

  Paściak, Marek ^a   Welberry, Richard ^a  

^a AUSTRALIAN NATIONAL UNIVERSITY   (Australia)

Author keywords

Atomistic simulation; Diffuse scattering; Ferroelectrics; Relaxors

Indexed keywords

EID: 79951659972     PISSN: 00442968     EISSN: None     Source Type: Journal    
DOI: 10.1524/zkri.2011.1300     Document Type: Article

References (110)

1. Cochran, W.: Crystal stability and the theory of ferroelectricity. Adv. Phys. 9 (1960) 387-423.
2. Anderson, P. W.: Fizika Dielektrikov. Edited by G. I. Skanavi, Akademica Nauk SSSR Fisicheskii Institutim P. N. Lebedeva, Moscow, 1960.
3. Lines, M. E.; Glass, A. M.: Principles and Applications of Ferroelectrics and Related Materials. Clarendon, Oxford, 1977.
4. Fujii, Y.; Yamada, Y.: X-Ray Critical Scattering in Ferroelectric Tri-Glycine Sulphate. J. Phys. Soc. Japan 30 (1971) 1676-1685.
5. 4. Phys. Rev. B 1 (1970) 278-286.
6. Andrews, S. R.; Cowley R. A.: X-ray scattering from critical fluctuations and domain walls in KDP and DKDP. J. Phys. C: Solid State Phys. 19 (1986) 615-635.
7. Mattauch S.; Heger G.; Michel, K. H.: High resolution neutron and X-ray diffraction studies as a function of temperature and electric field of the ferroelectric phase transition of RDP. Cryst. Res. Tech. 39 (2004) 1027-1054. (Pubitemid 40010726)
8. 3. Solid State Commun. 42 (1982) 9-12.
9. Burns, G.; Dacol, F. H.: Crystalline ferroelectrics with glassy polarization behavior. Phys. Rev. B 28 (1983) 2527-2530.
10. Aksenov, V. L.; Plakida, N. M.; Stamenkovi, S.: Neutron Scattering by Ferroelectrics. World Scientific, Singapore 1989.
11. Blinc R., Zeks, B.: Soft modes in ferroelectrics and antiferroelectrics. North Holland, Amsterdam 1974.
12. Nield, V. M.; Keen, D. A.: Diffuse Neutron Scattering from Crystalline Materials. Oxford University Press, 2001.
13. Krivoglaz, M. A.: Theory of X-ray and Thermal-Neutron Scattering by Real Crystals. Plenum, New York, 1969.
14. Welberry, T. R.: Diffuse X-ray scattering and models of disorder. Oxford University Press, 2004.
15. Moss, D. S.; Harris, G. W.; Wostrack, A.; Sansom, C.: Diffuse X-Ray scattering from molecular crystals. Crystallogr. Rev. 9 (2003) 229-277. (Pubitemid 41710043)
16. Welberry, T. R.; Goossens, D. J.; Heerdegen, A. P.; Lee, P. L.: Problems in measuring diffuse X-ray scattering. Z. Kristallogr. 220 (2005) 1052-1058. (Pubitemid 41499896)
17. Withers R. L.: Disorder, structured diffuse scattering and the transmissionelectron microscope. Z. Kristallogr. 220 (2005) 1027-1034. (Pubitemid 41499893)
18. 3. Phys. Rev. Lett. 90 (2003) 257601.
19. 3. Phys. Rev. B 68 (2003) 014113.
20. Xu, G.; Zhong, Z.; Bing, Y.; Ye, Z.-G.; Shirane G.: Electricfield-induced redistribution of polar nano-regions in a relaxor ferroelectric. Nat. Mater. 5 (2006) 134-140. (Pubitemid 43177903)
21. 3. Phys. Rev. B 76 (2007) 064122.
22. Welberry, T. R.; Butler, B. D.: Interpretation of Diffuse X-ray Scattering via Models of Disorder. J. Appl. Cryst. 27 (1994) 205-231.
23. McGreevy, R. L.; Pusztai, L.: Reverse Monte Carlo Simulation: A New Technique for the Determination of Disordered Structures. Mol. Sim. 1 (1988) 359-367.
24. 3 and related compounds. Phys. Rev. B 78 (2008) 024114.
25. Gutmann, M. J.: Accelerated computation of diffuse scattering patterns and application to magnetic neutron scattering. J. Appl. Cryst. 43 (2010) 250-255.
26. Welberry, T. R.; Goossens, D. J.: The interpretation and analysis of diffuse scattering using Monte Carlo simulation methods. Acta Cryst. A64 (2008) 23-32.
27. Welberry, T. R.; Proffen, Th.; Bown, M.: Analysis of Single-Crystal Diffuse X-ray Scattering via Automatic Refinement of a Monte Carlo Model. Acta Cryst. A54 (1998) 661-674. (Pubitemid 128501851)
28. Vanderbilt, D.: First-principles based modelling of ferroelectrics. Curr. Opin. Solid State Mater. Sci. 2 (1997) 701-705. (Pubitemid 127347221)
29. Sepliarsky, M.; Asthagiri, A.; Phillpot, S. R.; Stachiotti M. G.; Migoni, R. L.: Atomic-level simulation of ferroelectricity in oxide materials. Curr. Opin. Solid State Mater. Sci. 9 (2005) 107-113. (Pubitemid 44224159)
30. Sepliarsky, M.; Phillpot, S. R.; Wolf, D.; Stachiotti, M. G.; Migoni, R. L.: Atomic-level simulation of ferroelectricity in perovskite solid solutions. Appl. Phys. Lett. 76, (2000) 3986.
31. Asthagiri, A.; Wu, Z.; Choudhury, N.; Cohen, R. E.: Advances in First-Principles Studies of Transducer Materials. Ferroelectrics 333 (2006) 69-78. (Pubitemid 44211808)
32. Butler, B. D.; Welberry, T. R.: Calculation of diffuse scattering from simulated disordered crystals: a comparison with optical transforms. J. Appl. Crystallogr. 25 (1992) 391-399.
33. Proffen, T.; Neder, R. B.: DISCUS: a program for diffuse scattering and defect-structure simulation. J. Appl. Crystallogr. 30 (1997) 171-175. (Pubitemid 127477063)
34. 2. J. Phys. Soc. Jap. 16 (1961) 490-494.
35. 2. J. Phys. Soc. Jpn. 18 (1963) 1594-1603.
36. Yamada Y.; Yamada T.: Inter-dipolar interactionin NaNO2. J. Phys. Soc. Japan 21 (1966) 2167.
37. 2. Acta Cryst. B61 (2005) 473.
38. Łukaszewicz, K.; Pietraszko, A.; Kucharska, M.: Diffuse scattering, short range order and nanodomains in the paraelectric SbSI. Ferroelectrics 375 (2008) 170.
39. 3. J. Phys. Soc. Jpn. 20 (1965) 630.
40. Harada, J.; Honjo, G.: X-Ray Studies of the Lattice Vibration in Tetragonal Barium Titanate. J. Phys. Soc. Jpn. 22 (1967) 45-57.
41. 3. Solid State Commun. 6 (1968) 715.
42. Comes R.; Lambert M.; Guinier A.: Désordre linéaire dans les cristaux (cas du silicium, du quartz, et des pérovskites ferroé-lectriques). Acta Crystallogr. A26 (1970) 244-254.
43. 3. Solid State Commun. 7 (1969) 589-591.
44. 3. Phys Rev B 4 (1971) 155-162.
45. 3. Ferroelectrics 206 (1998) 407-430.
46. Girshberg, Y.; Yacoby, Y.: Ferroelectric phase transitions in perovskites with off-center ion displacements. Sol. State Commun. 103 (1997) 425-430. (Pubitemid 127398668)
47. Pirc, R.; Blinc, R.: Off-center Ti model of barium titanate. Phys. Rev. B 70 (2004) 134107.
48. 3. Phys. Rev. B 77 (2008) 012102.
49. Zalar, B.; Laguta, V. V.; and Blinc, R.: NMR Evidence for the Coexistence of Order-Disorder and Displacive Components in Barium Titanate. Phys. Rev. Lett. 90, (2003) 037601.
50. 3. Phys. Rev. Lett. 101 (2008) 167402.
51. 3. Phys. Rev. Lett. 93 (2004) 087601.
52. Ziebińska, A.; Rytz, D.; Szot, K.; Górny, M.; Roleder, K.: Birefringence above Tc in single crystals of barium titanate. J Phys. Cond. Mat. 20 (2008) 142202-142207.
53. Ravy, S.; Itié, J.-P.; Polian, A.; Hanfland, M.: High Pressure Study of X-ray Scattering in Ferroelectric Perovskites. Phys. Rev. Lett. 99 (2007) 117601.
54. 3 from First Principles. Phys. Rev. Lett. 73 (1994) 1861-1864. (Pubitemid 24975987)
55. 3. J. Phys.: Condens. Matter 11 (1999) 3779-3787. (Pubitemid 129714646)
56. 3 based on firstprinciples calculations. J. Phys.: Condens. Matter 11 (1999) 9679-9690. (Pubitemid 129714574)
57. 3. Ferroelectrics 237 (2000) 345-352.
58. 3. Z Phys. B Cond. Mat. 104 (1997) 721-724. (Pubitemid 127823097)
59. 3. Phys. Rev. B 56 (1997) 566-571.
60. 3. J. Phys. Chem. B, accepted.
61. 3-based relaxor ferroelectric systems. Appl. Phys. Lett. 91 (2007) 152907.
62. 3 relaxor ferroelectric system, J. Sol. State Chem. 180 (2007) 858-865. (Pubitemid 46413289)
63. Kreisel J.; Noheda B.; Dkhil B.: Phase transitions and ferroelectrics: revival and the future in the field. Phase Transitions 82 (2009) 633-661
64. Park, S. E.; Shrout, T. R.: Utrahigh strain and piezoelectric behavior in relaxor based ferroelectric single crystal. J. Appl. Phys. 82 (1997) 1804.
65. Randall, C.; Barber, D.; Whatmore, R.; Groves, P.: Short-range order phenomena in lead-based perovskites. Ferroelectrics 76 (1987) 277-282.
66. 3. J. Phys.: Condens. Matter 3 (1991) 8159-8171.
67. 3 as a Model Pb-Based Perovksite-Type Relaxor Ferroelectric. Phys. Rev. B 77 (2008) 174106.
68. 3. J. Phys.: Condens. Matter 9 (1997) 7485-7500. (Pubitemid 127604071)
69. Takesue, N.; Fujii, Y.; Ichihara, M.; Chen, H.: X-ray diffuse scattering study of glass-like transition behavior of relaxor lead scandium niobate. Phys. Lett. A 257 (1999) 195-200.
70. 3. Phys. Rev. B 79 (2009) 224108.
71. You, H.; Zhang, Q. M.: Diffuse X-Ray Scattering Study of Lead Magnesium Niobate Single Crystals. Phys. Rev. Lett. 79 (1997) 3950.
72. 3. Phys. Rev. B 69 (2004) 064112.
73. 3. Phys. Rev. B 73 (2006) 064107.
74. 3 (PZN). J. Appl. Crystallogr. 38 (2005) 639-647. (Pubitemid 41128884)
75. 3 by quasi-elastic neutron scattering. J. Phys.: Condens. Matter 15 (2003) 4249-4257.
76. 3. Phys. Rev. B 70 (2004) 174109.
77. Hirota, K.; Wakimoto, S.; Cox, D. E.: Neutron and X-ray Scattering Studies of Relaxors. J. Phys. Soc. Jpn. 75 (2006) 111006.
78. Bokov, A. A.; Ye, Z. G.: Recent progress in relaxor ferroelectrics with perovskite structure. J. Mat. Science 41 (2006) 31-52. (Pubitemid 43260928)
79. Vakhrushev, S. B.; Naberezhnov, A. A.; Okuneva, N. M.; Savenko, B. N.: Determination of polarization vectors in lead magnoniobate. Phys. Solid State, 37 (1995) 1993-1997. (Pubitemid 126016650)
80. 3 as a Model Pb-Based Perovksite-Type Relaxor Ferroelectric. Phys. Rev. Lett. 101 (2008) 017602.
81. 3. Phys. Rev. B 74 (2006) 224108.
82. Paściak, M.; Wolcyrz, M.; Pietraszko, A.: Interpretation of the diffuse scattering in Pb-based relaxor ferroelectrics in terms of three-dimensional nanodomains of the h110i-directed relative interdomain atomic shifts. Phys. Rev. B 76 (2007) 014117.
83. Ganesh, P.; Cockayne, E.; Ahart, M.; Cohen, R. E.; Burton, B.; Hemley, R. J.; Yang Ren; Wenge Yang; Ye, Z.-G.: Origin of diffuse scattering in relaxor ferroelectrics. Phys. Rev. B 81 (2010) 144102.
84. Welberry, T. R.; Goossens, D. J.: The interpretation and analysis of diffuse scattering using Monte Carlo simulation methods. Acta Cryst. A64 (2008) 23-32.
85. Welberry, T. R.; Goossens, D. J.: Different models for the polar nanodomain structure of PZN and other relaxor ferroelectrics. J. Appl. Crystallogr. 41 (2008) 606-614. (Pubitemid 351693890)
86. Welberry, T. R.: Diffuse Scattering and Monte Carlo Studies of Relaxor Ferroelectrics. Metall. Mater. Trans. A 39 (2008) 3170-3178.
87. Welberry T. R.: The importance of Multisite Correlations in Disordered Materials. Ferroelectrics 305 (2004) 117-122. (Pubitemid 44103699)
88. 6. J. Appl. Cryst. 43 (2010) 140-150.
89. Maier, B. J.; Angel, R. J.; Marshall, W. G.; Mihailova, B.; Paulmann, C.; Engel, J. M.; Gospodinov, M.; Welsch, A.-M.; Petrova, D.; Bismayer, U.: Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure. Acta Cryst. B66 (2010) 280-291.
90. Sepliarsky, M.; Cohen, R. E.: First principle based phase stability in PMN-xPT. arXiv:0911.5306v1.
91. 3. Phys. Rev. B 75 (2007) 144410.
92. 3. Phys. Rev. B, 70 (2004) 184123.
93. 3. J. App. Crystallogr. 41 (2008) 930-938.
94. 3 (7.5/65/35 and 7.0/60/40) transparent ferroelectric ceramics. J. Solid State Chem. 182 (2009) 348-355.
95. Weller, M. T.; Hughes, R. W.; Rooke, J.; Knee, C. S.; Reading, J.: The pyrochlore family a potential panacea for the frustrated perovskite chemist. Dalton Trans. 18 (2004) 3032-3041.
96. (7-1.5α-β-γ-2.5δ)) (BZN). J. Solid State Chem. 177 (2004) 231-244.
97. 6.92. J. Solid State Chem. 168 (2002) 69-75.
98. Liu, Y.; Withers, R. L.; Welberry, T. R.; Wang, H.; Du, H.: Crystal chemistry on a lattice: The case of BZN and BZN-related pyrochlores. J. Solid State Chem. 179 (2006) 2141-2149. (Pubitemid 43867556)
99. 7 (M=In and Sc). J Solid State Chem. 182 (2009) 2748-2755.
100. 2. J. Appl. Cryst. 21 (1988) 458-465.
101. 2+) systems. J. Solid State Chem. 180 (2007) 549-557. (Pubitemid 46185410)
102. McQueen, T. M.; West, D. V.; Muegge, B.; Huang, Q.; Noble, K.; Zandbergen, H. W.; Cava, R. J.: Frustrated ferroelectricity in niobate pyrochlores. J. Phys.: Condens. Matter 20 (2008) 235210.
103. 7. Phys. Rev. B 70 (2004) 064103.
104. 7 studied by IR reflectivity. Eur. Phys. J. B 19 (2001) 9-16. (Pubitemid 33620308)
105. 7 compound. J. Appl. Phys. 87 (2000) 7452.
106. Malcherek, T.: Anisotropic diffuse X-ray scattering in early transition metal oxide structures. J. Phys.: Condens. Matter 19 (2007) 275208.
107. 7: symmetry mode analysis of the ferroelectric phase. J. Phys.: Condens. Matter 22 (2010) 205401.
108. 7 determined from X-ray diffuse scattering, by means of ab initio molecular dynamics and Monte Carlo modeling. Phys. Rev. B 81 (2010) 014107.
109. 7] Mater. Res. Bull. 29 (1994) 987-992.
110. 7 pyrochlore via single crystal synchrotron X-ray diffraction. Z. Kristallogr. 216 (2001) 92-98. (Pubitemid 32148526)