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Original Articles

Atomistic modeling of diffuse scattering in cubic PbZrO3

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Pages 273-282 | Received 21 Oct 2014, Accepted 23 Oct 2014, Published online: 28 Nov 2014

References

  • Liu H, Dkhil B. A brief review on the model antiferroelectric PbZrO3 perovskite-like material. Z Kristallogr Crystalline Materials. 2011;226(2):163–170.
  • Tagantsev AK, Vaideeswaran K, Vakhrushev SB, Filimonov AV, Burkovsky RG, Shaganov A, Andronikova D, Rudskoy AI, Baron AQR, Uchiyama H, Chernyshov D, Bosak A, Ujma Z, Roleder K, Majchrowski A, Ko JH, Setter N. The origin of antiferroelectricity in PbZrO3. Nat Commun. 2013;4:2229.
  • Ko JH, Górny M, Majchrowski A, Roleder K, Bussmann-Holder A. Mode softening, precursor phenomena, and intermediate phases in PbZrO3. Phys Rev B. 2013;87:184110.
  • Hlinka J, Ostapchuk T, Buixaderas E, Kadlec C, Kuzel P, Gregora I, Kroupa J, Savinov M, Klic A, Drahokoupil J, Etxebarria I, Dec J. Multiple soft-mode vibrations of lead zirconate. Phys Rev Lett. 2014;112:197601.
  • Íñiguez J, Stengel M, Prosandeev S, Bellaiche L. First-principles study of the multi-mode anti-ferroelectric transition of PbZrO3. ArXiv e-prints. 2014;1407.8405.
  • Ostapchuk T, Petzelt J, Zelezny V, Kamba S, Bovtun V, Porokhonskyy V, Pashkin A, Kuzel P, Glinchuk MD, Bykov IP, Gorshunov B, Dressel M. Polar phonons and central mode in antiferroelectric PbZrO3 ceramics. J Phys Condens Matter. 2001;13(11):2677–2689.
  • Kopecký M, Fábry J, Kub J. X-ray diffuse scattering in SrTiO3 and model of atomic displacements. J Appl Crystallogr. 2012;45(3):393–397.
  • Burkovsky RG, Tagantsev AK, Vaideeswaran K, Setter N, Vakhrushev SB, Filimonov AV, Shaganov A, Andronikova D, Rudskoy AI, Baron AQR, Uchiyama H, Chernyshov D, Ujma Z, Roleder K, Majchrowski A, Ko JH. Lattice dynamics and antiferroelectricity in PbZrO3 tested by X-ray and Brillouin light scattering. Phys Rev B. 2014;90:144301.
  • Glinchuk MD, Skorokhod VL, Bykov IP, Grachov VG, Smotrakov VG, Yeremkin VV. PbZrO3 crystal structure investigation by EPR of Gd3+. Ferroelectrics. 1993;143(1):195–199.
  • Welberry TR, Goossens DJ, Heerdegen AP, Lee PL. Problems in measuring diffuse x-ray scattering. Z Kristallogr. 2005;220(12):1052–1058.
  • Welberry TR, Gutmann MJ, Woo H, Goossens DJ, Xu G, Stock C, Chen W, Ye ZG. Single-crystal neutron diffuse scattering and Monte Carlo study of the relaxor ferroelectric PbZn1/3Nb2/3O3 (PZN). J Appl Crystallogr. 2005;38(4):639–647.
  • Paściak M, Welberry TR. Diffuse scattering and local structure modeling in ferroelectrics. Z Kristallogr Crystalline Materials. 2011;226(2):113–125.
  • Whitfield RE, Studer AJ, Goossens DJ. Temperature dependence of diffuse scattering in pzn. Metallurgical Mater Trans A. 2012;43:1429–1433.
  • Paściak M, Heerdegen AP, Goossens DJ, Whitfield RE, Pietraszko A, Welberry TR. Assessing local structure in PbZn1/3Nb2/3O3 using diffuse scattering and reverse monte carlo refinement. Metallurgical Mater Trans A. 2013;44(1):87–93.
  • Welberry TR. Diffuse x-ray scattering and models of disorder. IUCr Monographs on Crystallography. Oxford: Oxford University Press; 2004.
  • Paściak M, Boulfelfel SE, Leoni S. Polarized cluster dynamics at the paraelectric to ferroelectric phase transition in BaTiO3. J Phys Chem B. 2010;114(49):16465–16470.
  • Sepliarsky M, Cohen RE. First-principles based atomistic modeling of phase stability in PMN x PT. J Phys Condens Matter. 2011;23(43):435902.
  • Soler JM, Artacho E, Gale JD, Garca A, Junquera J, Ordejn P, Snchez-Portal D. The SIESTA method for ab initio order-N materials simulation. J Phys Condens Matter. 2002;14(11):2745–2799.
  • Wu Z, Cohen RE. More accurate generalized gradient approximation for solids. Phys Rev B. 2006;73:235116.
  • Fujishita H, Ishikawa Y, Tanaka S, Ogawaguchi A, Katano S. Crystal structure and order parameters in the phase transition of antiferroelectric PbZrO3. J Phys Soc Japan. 2003;72(6):1426–1435.
  • Corker DL, Glazer AM, Dec J, Roleder K, Whatmore RW. A re-investigation of the crystal structure of the perovskite PbZrO3 by X-ray and neutron diffraction. Acta Cryst B. 1997;53(1):135–142.
  • Zhang N, Yokota H, Glazer AM, Thomas PA. The not so simple cubic structure of PbZr1−xTixO3 (PZT): complex local structural effects in perovskites. Acta Cryst B. 2011;67(6):461–466.
  • Zhong W, King-Smith RD, Vanderbilt D. Giant LO-TO splittings in perovskite ferroelectrics. Phys Rev Lett. 1994;72:3618–3621.
  • Gale JD, Rohl AL. The General Utility Lattice Program (GULP). Mol Simulation. 2003;29(5):291–341.
  • Todorov IT, Smith W, Trachenko K, Dove MT. DL POLY 3: new dimensions in molecular dynamics simulations via massive parallelism. J Mater Chem. 2006;16:1911–1918.
  • Paściak M, Welberry TR, Kulda J, Kempa M, Hlinka J. Polar nanoregions and diffuse scattering in the relaxor ferroelectric PbMg1/3Nb2/3O3. Phys Rev B. 2012;85(22):224109.
  • Proffen T, Neder RB. DISCUS: a program for diffuse scattering and defect-structure simulation. J Appl Crystallogr. 1997;30(2):171–175.
  • Neder RB, Proffen T. Diffuse scattering and defect structure simulations: a cook book using the program DISCUS. Oxford: Oxford University Press; 2008.
  • Hirota K, Ye ZG, Wakimoto S, Gehring PM, Shirane G. Neutron diffuse scattering from polar nanoregions in the relaxor Pb(Mg1/3Nb2/3)O3. Phys Rev B. 2002;65:104105.
  • Tomeno I, Shimanuki S, Tsunoda Y, Ishii Y. Lattice dynamics of disordered Perovskite Pb(Zn1/3Nb2/3)O3. J Phys Soc Japan. 2001;70(6):1444–1447.
  • Ghosez P, Cockayne E, Waghmare U, Rabe K. Lattice dynamics of BaTiO3, PbTiO3, and PbZrO3: a comparative first-principles study. Phys Rev B. 1999;60(2):836–843.
  • Perez-Mato JM, Aroyo M, Hlinka J, Quilichini M, Currat R. Phonon symmetry selection rules for inelastic neutron scattering. Phys Rev Lett. 1998;81:2462–2465.
  • Shirane G, Shapiro SM, Tranquada JM. Neutron scattering with a triple-axis spectrometer. Cambridge: Cambridge Univ. Press; 2002.
  • Gehring PM, Park SE, Shirane G. Soft phonon anomalies in the relaxor ferroelectric Pb(Zn1/3Nb2/3)0.92Ti0.08O3. Phys Rev Lett. 2000;84:5216–5219.
  • Denoyer F, Comès R, Lambert M. X-ray diffuse scattering from NaNbO3 as a function of temperature. Acta Cryst A. 1971;27(5):414–420.

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