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Theoretical and experimental investigation of Raman modes, ferroelectric and dielectric properties of relaxor Na0.5Bi0.5TiO 3Published in
2013
DOI: 10.1063/1.4804940
Volume: 113
Issue: 19
We use a combination of first-principles density functional theoretical analysis and experimental characterization to understand the lattice dynamics, dielectric and ferroelectric properties of lead-free relaxor ferroelectric Na0.5Bi0.5TiO3 (NBT) system. Vibrational spectrum determined through our calculations agrees well with the observed Raman spectrum, and allows assignment of symmetry labels to modes. The calculated Born effective charges reveal (a) two distinct types of Ti ions at the B-site with anomalous dynamical charges differing by up 1.6e, and (b) Na and Bi ions at the A-site exhibit disparate dynamical charges of about 1 and 5.5e, respectively. Thus, there exist hetero-polar activity at both A and B-sites in NBT, and disorder associated with these hetero-polar ions is responsible for its relaxor behaviour. Large dielectric response of NBT arises primarily from phonons, and specifically the modes involving Bi-O (109 cm-1) and Ti-O (246, 276 cm-1) vibrations, respectively. © 2013 AIP Publishing LLC.
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Content may be subject to copyright.This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publ... ...This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in [Theoretical and experimental investigation of Raman modes, ferroelectric and dielectric properties of relaxor Na<sub>0.5</sub>Bi<sub>0.5</sub>TiO<sub>3</sub>. Journal of Applied Physics 113, 19 p194106 (2013)] and may be found at https://doi.org/10.1063/1.4804940.
About the journal
| Journal | Journal of Applied Physics |
|---|---|
| ISSN | 00218979 |
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