Structural and ferroelectric phase evolution in [KNbO3]1-x[BaNi1/2Nb1/2 O3-δ]x (x=0,0.1)

Christopher J. Hawley, Liyan Wu, Geoffrey Xiao, Ilya Grinberg, Andrew M. Rappe, Peter K. Davies, Jonathan E. Spanier

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The phase transition evolution for [KNbO3]1-x[BaNi1/2Nb1/2O3-δ]x(x=0,0.1) is determined via complementary dielectric permittivity and Raman-scattering measurements. Raman scattering by optical phonons over the range of 100-1000cm-1 for 83 K <T<873 K reveals six discernible zone-center optical phonon modes. Mode behaviors are observed through structural and ferroelectric phases in the solid solution x=0.1 and compared with those for end member x=0 and with the results of temperature-dependent dielectric permittivity. Rigorous peak fitting analyses of spectra collected from the solid solution and end member indicate structural and ferroelectric phase transition temperatures that are close to those for the KNbO3 end member despite the inclusion of 5 atomic % of ferroelectrically inactive Ni cations. Density functional theory calculations were performed in the solid solution and end member using both cation displacement and Berry phase-based methods. Differences in the electronic and polar properties between the solid solution and the end member highlights local and nonlocal characteristics, which are discussed in relation to the experimental data.

Original languageEnglish
Article number054117
JournalPhysical Review B
Issue number5
StatePublished - 28 Aug 2017

Bibliographical note

Funding Information:
Work at Drexel supported by the US Army Research Office under Grant No. W911NF-14-1-0500. G.X. was supported by the National Science Foundation under Grant No. DMR 1608887 and J.E.S. also acknowledges support from Grant No. DMR 1124696. A.M.R. was supported by the Department of Energy Office of Basic Energy Sciences, under Grant No. DE-FG02-07ER46431. The authors acknowledge the use of the Core Facilities at Drexel University and Raman instrumentation acquisition via the ARO Defense University Research Instrumentation Program. The authors acknowledge computational support from the National Energy Research Scientific Computing Center of the Department of Energy.

Publisher Copyright:
© 2017 American Physical Society.


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