First principle approach to substitutional effect of europium (Eu+2) on electronic and optical parameters of strontium pyroniobate for low temperature applications

Iqbal, M. Waqas and Ateeq, Hira and Manzoor, Mumtaz and Azam, Sikander and Aftab, Sikandar (2021) First principle approach to substitutional effect of europium (Eu+2) on electronic and optical parameters of strontium pyroniobate for low temperature applications. Journal of Alloys and Compounds, 854. p. 157115. ISSN 09258388

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Abstract

Materials of the type A2B2O7 have remarkable ferroelectric, multiferroic and photocatalytic properties.
Strontium pyroniobate (Sr2Nb2O7) was the first compound of this family that showed a high curie
temperature, ferroelectric behavior at room temperature and extra ordinary piezo-, thermo- and pyroelectric
properties. We have reported on first principles study of substitutional effect of europium
(Euþ2) on strontium pyroniobate and its potential in low temperature electronics. The electrons were
handled using GGA þ U whereas calculations were carried out using DFT framework in WIEN2k. The
calculated results show that doping induced a direct band gap of 1.193 eV and 1.082 eV for majority spin
up states and 3.289 eV and 3.096 eV for minority spin down states in europium doped bulk and twodimensional
compounds, respectively. Furthermore, the optical dispersion of dielectric constant is in
close agreement with our calculated electronic structure, and the main peak in energy lossless region for
all investigated compounds is observed at 13 eV which can be related to Plasmon resonance peak. In
general, computed results for two dimensional (2D) europium doped Sr2Nb2O7 proves its enhanced
suitability and strong candidacy for low temperature applications.

Item Type: Article
Subjects: Q Science > QC Physics
Divisions: Faculty of Engineering and Applied Sciences (FEAS) > Department of Basic Sciences Lahore
Depositing User: Dr. Waqas Iqbal
Date Deposited: 26 Dec 2020 09:44
Last Modified: 26 Dec 2020 09:44
URI: http://research.riphah.edu.pk/id/eprint/1183

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