Li2SrTa2O7 Compound: Theoretical Study of Electronic and Optical propertıes

Year 2019, Volume: 32 Issue: 4, 1283 - 1291, 01.12.2019

Murat Aycıbın

https://doi.org/10.35378/gujs.460883

Abstract

The electronic structures and optical properties of Li₂SrTa₂O₇
belongs Ruddlesden-Popper layered perovskite family are studied by
first-principles self-consistent local density calculations in its orthorhombic
and tetragonal phases. The exchange-correlation potential were introduced
within a framework of the generalizedgradient approximation (GGA). In both
phases, the conduction band minimum is at the zone center while the valance
band is located at H and N high symmetry pointsfororthorhombicand tetragonal
phases, respectively. The dynamic dielectric function, optical properties such
as reflectance, refractivity and extinction coefficient for two phases are
reported for energy range 0-50 eV. The variation in electronic and optical
properties can be interpreted to attribute to higher symmetry, coordination
number or Li, Sr and Ta atoms and packing density in tetragonal phase than in
orthorhombic phase. 

Keywords

Electronic structure, Li2SrTa2O7, Wıen2k, Ruddlesden-Popper, Phase

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