Local structure in BaTiO3-BiScO3 dipole glasses

Levin, I.; Krayzman, V.; Woicik, J. C.; Bridges, F.; Sterbinsky, G. E.; Usher, T-M.; Jones, J. L.; Torrejon, D.

doi:10.1103/PhysRevB.93.104106

Title: Local structure in $BaTi O_{3} - BiSc O_{3}$ dipole glasses

Journal Article · Mon Mar 14 00:00:00 EDT 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.93.104106· OSTI ID:1344890

Levin, I. ^[1]; Krayzman, V. ^[1]; Woicik, J. C. ^[1]; Bridges, F. ^[2]; Sterbinsky, G. E. ^[3]; Usher, T-M. ^[4]; Jones, J. L. ^[4]; Torrejon, D. ^[5]

National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States). Materials Measurement Science Division
Univ. of California, Santa Cruz, CA (United States). Dept. of Physics
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
North Carolina State Univ., Raleigh, NC (United States). Dept. of Materials Science and Engineering
George Mason Univ., Fairfax, VA (United States). Dept. of Mathematical Sciences

Local structures in cubic perovskite-type (Ba_0.6Bi_0.4)(Ti_0.6Sc_0.4)O₃ solid solutions that exhibit reentrant dipole glass behavior have been studied with variable-temperature x-ray/neutron total scattering, extended x-ray absorption fine structure, and electron diffraction methods. Simultaneous fitting of these data using a reverse Monte Carlo algorithm provided instantaneous atomic configurations, which have been used to extract local displacements of the constituent species. The smaller Bi and Ti atoms exhibit probability density distributions that consist of 14 and 8 split sites, respectively. In contrast, Ba and Sc feature single-site distributions. The multisite distributions arise from large and strongly anisotropic off-center displacements of Bi and Ti. The cation displacements are correlated over a short range, with a correlation length limited by chemical disorder. The magnitudes of these displacements and their anisotropy, which are largely determined by local chemistry, change relatively insignificantly on cooling from room temperature. The structure features a nonrandom distribution of local polarization with low-dimensional polar clusters that are several unit cells in size. In situ measurements of atomic pair-distribution function under applied electric field were used to study field-induced changes in the local structure; however, no significant effects besides lattice expansion in the direction of the field could be observed up to electric-field values of 4 kVmm^-1.

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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-06CH11357; AC02-98CH10886; AC52-06NA25396; AC02-76SF00515; DGE-1356109

OSTI ID:: 1344890

Alternate ID(s):: OSTI ID: 1242612

Journal Information:: Physical Review B, Vol. 93, Issue 10; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 27 works

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References (34)

Pre-edge fine structure of the 3d atom K x-ray absorption spectra and quantitative atomic structure determinations for ferroelectric perovskite structure crystals Vedrinskii, R. V.; Kraizman, V. L.; Novakovich, A. A. Journal of Physics: Condensed Matter, Vol. 10, Issue 42 https://doi.org/10.1088/0953-8984/10/42/021	journal	October 1998
Finite-temperature properties of the relaxor ${PbMg}_{1 / 3} {Nb}_{2 / 3} O_{3}$ from atomistic simulations Al-Barakaty, A.; Prosandeev, Sergey; Wang, Dawei Physical Review B, Vol. 91, Issue 21 https://doi.org/10.1103/PhysRevB.91.214117	journal	June 2015
ATHENA , ARTEMIS , HEPHAESTUS : data analysis for X-ray absorption spectroscopy using IFEFFIT Ravel, B.; Newville, M. Journal of Synchrotron Radiation, Vol. 12, Issue 4 https://doi.org/10.1107/S0909049505012719	journal	June 2005
Reverse Monte Carlo refinements of nanoscale atomic correlations using powder and single-crystal diffraction data Krayzman, Victor; Levin, Igor Journal of Applied Crystallography, Vol. 45, Issue 1 https://doi.org/10.1107/S0021889812000398	journal	January 2012
Crystal Structure of Metastable Perovskite Bi(Mg _1/ ₂ Ti _1/2 )O ₃ : Bi-Based Structural Analogue of Antiferroelectric PbZrO ₃ Khalyavin, Dmitry D.; Salak, Andrei N.; Vyshatko, Nikolai P. Chemistry of Materials, Vol. 18, Issue 21 https://doi.org/10.1021/cm061129w	journal	October 2006
Piezoelectric properties of high Curie temperature barium titanate–bismuth perovskite-type oxide system ceramics Wada, Satoshi; Yamato, Keisuke; Pulpan, Petr Journal of Applied Physics, Vol. 108, Issue 9 https://doi.org/10.1063/1.3481390	journal	November 2010
PDFgetN : a user-friendly program to extract the total scattering structure factor and the pair distribution function from neutron powder diffraction data Peterson, P. F.; Gutmann, M.; Proffen, Th. Journal of Applied Crystallography, Vol. 33, Issue 4 https://doi.org/10.1107/S0021889800007123	journal	August 2000
Critical slowing down mechanism and reentrant dipole glass phenomena in ( $1 - x$ )BaTiO $_{3}$ ‐ $x$ BiScO $_{3}$ ( $0.1 ⩽ x ⩽ 0.4$ ): The high energy density dielectrics Bharadwaja, S. S. N.; Kim, J. R.; Ogihara, H. Physical Review B, Vol. 83, Issue 2 https://doi.org/10.1103/PhysRevB.83.024106	journal	January 2011
Re-entrant type relaxor behavior in (1−x)BaTiO3–xBiScO3 solid solution Guo, Hai Yan; Lei, Chao; Ye, Zuo-Guang Applied Physics Letters, Vol. 92, Issue 17 https://doi.org/10.1063/1.2913208	journal	April 2008
Reentrant dipole glass properties in (1 − x )BaTiO ₃ − x BiScO ₃ , 0.1 ≤ x ≤ 0.4 Bharadwaja, S. S. N.; Trolier-McKinstry, S.; Cross, L. E. Applied Physics Letters, Vol. 100, Issue 2 https://doi.org/10.1063/1.3675861	journal	January 2012
Reverse Monte Carlo modelling McGreevy, R. L. Journal of Physics: Condensed Matter, Vol. 13, Issue 46 https://doi.org/10.1088/0953-8984/13/46/201	journal	November 2001
Lead-Free Relaxor Ferroelectrics Shvartsman, Vladimir V.; Lupascu, Doru C. Journal of the American Ceramic Society, Vol. 95, Issue 1 https://doi.org/10.1111/j.1551-2916.2011.04952.x	journal	December 2011
Local structure underlying anomalous tetragonal distortions in BiFeO ₃ -PbTiO ₃ ferroelectrics Levin, I.; Krayzman, V.; Tucker, M. G. Applied Physics Letters, Vol. 104, Issue 24 https://doi.org/10.1063/1.4884946	journal	June 2014
High-Pressure Synthesis and Properties of Solid Solutions between BiMnO ₃ and BiScO ₃ Belik, Alexei A.; Yokosawa, Tadahiro; Kimoto, Koji Chemistry of Materials, Vol. 19, Issue 7 https://doi.org/10.1021/cm062772l	journal	April 2007
Local structure of the lead-free relaxor ferroelectric ${(K_{x} {Na}_{1 - x})}_{0.5} {Bi}_{0.5} Ti O_{3}$ Shuvaeva, V. A.; Zekria, D.; Glazer, A. M. Physical Review B, Vol. 71, Issue 17 https://doi.org/10.1103/PhysRevB.71.174114	journal	May 2005
Theoretical investigation of magnetoelectric behavior in $Bi Fe O_{3}$ Ravindran, P.; Vidya, R.; Kjekshus, A. Physical Review B, Vol. 74, Issue 22 https://doi.org/10.1103/PhysRevB.74.224412	journal	December 2006
Structural investigation of a novel perovskite-based lead-free ceramics: xBiScO3−(1−x)BaTiO3 Datta, K.; Thomas, P. A. Journal of Applied Physics, Vol. 107, Issue 4 https://doi.org/10.1063/1.3309064	journal	February 2010
Correlated rattling-ion origins of dielectric properties in reentrant dipole glasses BaTiO ₃ -BiScO ₃ Krayzman, Victor; Levin, Igor; Woicik, Joseph C. Applied Physics Letters, Vol. 107, Issue 19 https://doi.org/10.1063/1.4935417	journal	November 2015
Born Effective Charges and Piezoelectric Coefficients of BiXO ₃ Okuno, Yukihiro; Sakashita, Yukio Japanese Journal of Applied Physics, Vol. 48, Issue 9 https://doi.org/10.1143/JJAP.48.09KF04	journal	September 2009
Structural and Dielectric Properties in (1− x )BaTiO ₃ - x Bi(Mg _1/2 Ti _1/2 )O ₃ Ceramics (0.1 ≤ x ≤ 0.5) and Potential for High-Voltage Multilayer Capacitors Choi, Doo Hyun; Baker, Amanda; Lanagan, Michael Journal of the American Ceramic Society, Vol. 96, Issue 7 https://doi.org/10.1111/jace.12312	journal	April 2013
Bifurcated Polarization Rotation in Bismuth-Based Piezoelectrics Keeble, Dean S.; Barney, Emma R.; Keen, David A. Advanced Functional Materials, Vol. 23, Issue 2 https://doi.org/10.1002/adfm.201201564	journal	August 2012
Electric-field-induced local and mesoscale structural changes in polycrystalline dielectrics and ferroelectrics Usher, Tedi-Marie; Levin, Igor; Daniels, John E. Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep14678	journal	October 2015
Real-space multiple-scattering calculation and interpretation of x-ray-absorption near-edge structure Ankudinov, A. L.; Ravel, B.; Rehr, J. J. Physical Review B, Vol. 58, Issue 12 https://doi.org/10.1103/PhysRevB.58.7565	journal	September 1998
Finite-Temperature Properties of $Ba (Zr, Ti) O_{3}$ Relaxors from First Principles Akbarzadeh, A. R.; Prosandeev, S.; Walter, Eric J. Physical Review Letters, Vol. 108, Issue 25 https://doi.org/10.1103/PhysRevLett.108.257601	journal	June 2012
A combined fit of total scattering and extended X-ray absorption fine structure data for local-structure determination in crystalline materials Krayzman, V.; Levin, I.; Woicik, J. C. Journal of Applied Crystallography, Vol. 42, Issue 5 https://doi.org/10.1107/S0021889809023541	journal	August 2009
Effect of $A$ -site size difference on polar behavior in $M {BiScNbO}_{6}$ ( $M = Na$ , K, and Rb): Density functional calculations Takagi, Shigeyuki; Subedi, Alaska; Cooper, Valentino R. Physical Review B, Vol. 82, Issue 13 https://doi.org/10.1103/PhysRevB.82.134108	journal	October 2010
Dipolar-glass-like relaxor ferroelectric behaviour in the 0.5BaTiO ₃ -0.5Bi(Mg _1/2 Ti _1/2 )O ₃ electroceramic Wang, Jian; Liu, Yun; Li, Qian Applied Physics Letters, Vol. 103, Issue 4 https://doi.org/10.1063/1.4816741	journal	July 2013
Relaxor to Ferroelectric Transitions in (Bi _1/2 Na _1/2 )TiO ₃ -Bi(Zn _1/2 Ti _1/2 )O ₃ Solid Solutions Patterson, Eric A.; Cann, David P. Journal of the American Ceramic Society, Vol. 95, Issue 11 https://doi.org/10.1111/j.1551-2916.2012.05320.x	journal	July 2012
Bi ₂ ZnTiO ₆ : A Lead-Free Closed-Shell Polar Perovskite with a Calculated Ionic Polarization of 150 μC cm ^-2 Suchomel, Matthew R.; Fogg, Andrew M.; Allix, Mathieu Chemistry of Materials, Vol. 18, Issue 21 https://doi.org/10.1021/cm061085r	journal	October 2006
Weakly Coupled Relaxor Behavior of BaTiO ₃ -BiScO ₃ Ceramics Ogihara, Hideki; Randall, Clive A.; Trolier-McKinstry, Susan Journal of the American Ceramic Society, Vol. 92, Issue 1 https://doi.org/10.1111/j.1551-2916.2008.02798.x	journal	January 2009
Local atomic structure deviation from average structure of Na $_{0.5}$ Bi $_{0.5}$ TiO $_{3}$ : Combined x-ray and neutron total scattering study Aksel, Elena; Forrester, Jennifer S.; Nino, Juan C. Physical Review B, Vol. 87, Issue 10 https://doi.org/10.1103/PhysRevB.87.104113	journal	March 2013
Monte Carlo Simulation Study of Diffuse Scattering in PZT, Pb(Zr,Ti)O3 Welberry, T. R.; Goossens, D. J.; Withers, R. L. Metallurgical and Materials Transactions A, Vol. 41, Issue 5 https://doi.org/10.1007/s11661-009-9860-y	journal	May 2009
First-principles study of the cubic perovskites $Bi M O_{3}$ ( $M = Al$ , Ga, In, and Sc) Wang, Hai; Wang, Biao; Li, Qingkun Physical Review B, Vol. 75, Issue 24 https://doi.org/10.1103/PhysRevB.75.245209	journal	June 2007
Local Structure of Displacively Disordered Pyrochlore Dielectrics Krayzman, Victor; Levin, Igor; Woicik, Joseph C. Chemistry of Materials, Vol. 19, Issue 4 https://doi.org/10.1021/cm062429g	journal	February 2007

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Time-of-flight neutron total scattering with applied electric fields: Ex situ and in situ studies of ferroelectric materials Usher, Tedi-Marie; Forrester, Jennifer S.; McDonnell, Marshall Review of Scientific Instruments, Vol. 89, Issue 9 https://doi.org/10.1063/1.5037609	journal	September 2018
Effect of A‐site substitutions on energy storage properties of BaTiO ₃ ‐BiScO ₃ weakly coupled relaxor ferroelectrics Nayak, Sanjib; Venkateshwarlu, Sarangi; Budisuharto, Anthony Setiadi Journal of the American Ceramic Society, Vol. 102, Issue 10 https://doi.org/10.1111/jace.16449	journal	April 2019

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