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

Niranjan, Manish 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

Full text not available from this repository. (Request a copy)

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.

[error in script]

IITH Creators:	IITH Creators ORCiD Niranjan, Manish K UNSPECIFIED
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:	10 Nov 2017 05:37
URI:	http://raiithold.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/
Related URLs:	Google Scholar

Actions (login required)

View Item

Statistics for this ePrint Item