Electronic structure and bonding interactions in Ba1--xSrxZr0.1Ti0.9O3 ceramics

doi:10.1007/s11706-017-0376-x

Front. Mater. Sci.

2017, Vol. 11

Issue (2) : 182-189 https://doi.org/10.1007/s11706-017-0376-x

RESEARCH ARTICLE

Electronic structure and bonding interactions in Ba_1--xSr_xZr_0.1Ti_0.9O₃ ceramics

Jegannathan MANGAIYARKKARASI¹(

), Subramanian SASIKUMAR², Olai Vasu SARAVANAN², Ramachandran SARAVANAN²

¹. PG and Research Department of Physics, NMSSVN College, Nagamalai, Madurai-625 019, Tamil Nadu, India
². Research Centre and PG Department of Physics, The Madura College, Madurai-625 011, Tamil Nadu, India

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Abstract

An investigation on the precise electronic structure and bonding interactions has been carried out on Ba₁₋_xSr_xZr_0.1Ti_0.9O₃ (short for BSZT, x = 0, 0.05, 0.07 and 0.14) ceramic systems prepared via high-temperature solid state reaction technique. The influence of Sr doping on the BSZT structure has been examined by characterizing the prepared samples using PXRD, UV-visible spectrophotometry, SEM and EDS. Powder profile refinement of X-ray data confirms that all the synthesized samples have been crystallized in cubic perovskite structure with single phase. Charge density distribution of the BSZT systems has been completely analyzed by the maximum entropy method (MEM). Co-substitution of Sr at the Ba site and Zr at the Ti site into the BaTiO₃ structure presents the ionic nature between Ba and O ions and the covalent nature between Ti and O ions, revealed from MEM calculations. Optical band gap values have been evaluated from UV-visible absorption spectra. Particles with irregular shapes and well defined grain boundaries are clearly visualized from SEM images. The phase purity of the prepared samples is further confirmed by EDS qualitative spectral analysis.

Keywords barium titanate X-ray diffraction Rietveld refinement maximum entropy method bonding

Corresponding Author(s): Jegannathan MANGAIYARKKARASI

Online First Date: 07 April 2017 Issue Date: 26 May 2017

Cite this article:

Jegannathan MANGAIYARKKARASI,Subramanian SASIKUMAR,Olai Vasu SARAVANAN, et al. Electronic structure and bonding interactions in Ba_1--xSr_xZr_0.1Ti_0.9O₃ ceramics[J]. Front. Mater. Sci., 2017, 11(2): 182-189.

URL:

https://academic.hep.com.cn/foms/EN/10.1007/s11706-017-0376-x
https://academic.hep.com.cn/foms/EN/Y2017/V11/I2/182

Fig.1 Ba₁₋_xSr_xZr_0.1Ti_0.9O₃ samples synthesized by the solid state reaction method.

Fig.2 (a) Observed PXRD patterns of Ba₁₋_xSr_xZr_0.1Ti_0.9O₃ with x = 0, 0.05, 0.07 and 0.14. (b)Enlarged XRD peaks of the (220) plane.

Fig.3 Fitted PXRD profiles for Ba₁_-_xSr_xZr_0.1Ti_0.9O₃: (a)x = 0; (b)x = 0.05; (c)x = 0.07; (d)x = 0.14.

Tab.1 Refined parameters of Ba₁₋_xSr_xZr_0.1Ti_0.9O₃ with x = 0, 0.05, 0.07 and 0.14 through refinement of powder XRD data

Fig.4 (a) 3D unit cell with the (100) plane shaded for x = 0. (b) 2D contour map on the (100) plane for x = 0. (c)(d)(e)(f) Enlarged views of Ba−O bonds for x = 0, 0.05, 0.07 and 0.14 on the (100) plane.

Fig.5 (a)3D unit cell with the (200) plane shaded for x = 0. (b)2D contour map on the (200) plane for x = 0. (c)(d)(e)(f)Enlarged views of Ti−O bonds for x = 0, 0.05, 0.07 and 0.14 on the (200) plane.

Fig.6 1D electron density profiles along Ba and O atoms in Ba₁₋_xSr_xZr_0.1Ti_0.9O₃ with x = 0, 0.05, 0.07 and 0.14.

Fig.7 1D electron density profiles along Ti and O atoms in Ba₁₋_xSr_xZr_0.1Ti_0.9O₃ with x = 0, 0.05, 0.07 and 0.14.

Tab.2 Bond lengths and electron density values at bond critical point (BCP) for Ba−O and Ti−O bonds for Ba₁₋_xSr_xZr_0.1Ti_0.9O₃ with x = 0, 0.05, 0.07 and 0.14

Fig.8 SEM images for Ba₁₋_xSr_xZr_0.1Ti_0.9O₃: (a)x = 0; (b)x = 0.05; (c)x = 0.07; (d)x = 0.14.

Fig.9 EDS spectra for Ba₁₋_xSr_xZr_0.1Ti_0.9O₃: (a)x = 0; (b)x = 0.05; (c)x = 0.07; (d)x = 0.14.

Fig.10 UV-visible plots for Ba₁₋_xSr_xZr_0.1Ti_0.9O₃ with x = 0, 0.05, 0.07 and 0.14, the inset showing the UV-vis absorption spectra.

Tab.3 UV-visible parameters for Ba₁₋_xSr_xZr_0.1Ti_0.9O₃ with x = 0, 0.05, 0.07 and 0.14

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