Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7956660 | Computational Condensed Matter | 2018 | 22 Pages |
Abstract
The cubic double perovskites A2ZnWO6 (AÂ =Â Ba, Sr and Ca) are studied to understand the effect of A cation site, using the density functional theory (DFT) based full potential augmented plane wave method (FP-LAPW) with GGA and mBJ exchange correlation potentials. The structural robustness and stability are investigated using the bond lengths and the total energy. The band structure and density of states suggest that all these cubic double perovskites are indirect wide band gap semiconductors. The band gap varies from 3.90Â eV (2.97Â eV) for Ba2ZnWO6 system to 3.40Â eV (2.8Â eV) for Ca2ZnWO6 system using mBJ (GGA) exchange correlation potentials. Our studies suggest that A cation site modification has a strong effect on physical and electronic properties, in contrast to the structural robustness. The lattice parameter decreases from 8.19Â Ã
to 7.9Â Ã
from Ba to Ca at alkali cation site and the electronic band gap variation follows the common cation rule. The charge densities show enhanced localization of charges near the zinc and oxygen sites with increasing alkali cation atomic radii. In addition, we discuss the impact of A cation site modification on the dielectric and optical properties for A2ZnWO6 double perovskites.
Keywords
Related Topics
Physical Sciences and Engineering
Materials Science
Materials Science (General)
Authors
Rajneesh Chaurasiya, Sushil Auluck, Ambesh Dixit,