Infrared reflectivity and Raman intensity spectrum of relaxor ferroelectric Na1/2 Bi1/2TiO3 at room temperature: a first-principles theoretical study

Niranjan, M K (2016) Infrared reflectivity and Raman intensity spectrum of relaxor ferroelectric Na1/2 Bi1/2TiO3 at room temperature: a first-principles theoretical study. Materials Research Express, 3 (12). p. 125501. ISSN 2053-1591

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Abstract

Using first-principles density functional theory, the zone-center phonon spectrum, mode oscillator strengths and Raman tensor coefficients are computed for the relaxor ferroelectric Na1/2Bi1/2TiO3 (NBT) in R3c phase. Subsequently, these quantities are used to compute the Infrared (IR) reflectivity and Raman intensity spectrum. The E symmetry modes at 246, 296, 580 cm−1 and A 1 symmetry modes at 256, 266, 568 cm−1 are found to have high oscillator strengths. The computed Raman coefficients are also found to be significant for aforementioned A 1 modes. The computed IR reflectivity and Raman spectra are expected to provide benchmark first-principles theroertical results for the symmetry assignment of experimental spectra of NBT in R3c phase.

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IITH Creators:
IITH CreatorsORCiD
Niranjan, M KUNSPECIFIED
Item Type: Article
Additional Information: We thank Dr T Karthik and Dr S Asthana for useful discussions.
Uncontrolled Keywords: relaxor ferroelectrics, IR re fl ectivity, Raman tensor coef fi cients, Raman intensity spectrum, fi rst-principles calculations
Subjects: Physics
Materials Engineering > Materials engineering
Divisions: Department of Physics
Depositing User: Team Library
Date Deposited: 08 Dec 2016 08:24
Last Modified: 16 Aug 2017 09:29
URI: http://raiith.iith.ac.in/id/eprint/2923
Publisher URL: https://doi.org/10.1088/2053-1591/3/12/125501
OA policy: http://www.sherpa.ac.uk/romeo/issn/2053-1591/
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