Abstract
Zirconate perovskites are known for their ionic conductivity. First principles study are performed to analyze the structural, elastic, electronic and optical properties of zirconate perovskites. The effects of alkaline earth metal cation substitution on their overall properties are further investigated. The calculations are performed using the projector augmented wave (PAW) within GGA-PBE and HSE06 formalism. The obtained results not only predict the properties in accord with the experimental ones, but also compare the efficacy of these two functionals.
| Original language | English (US) |
|---|---|
| Article number | 035006 |
| Journal | Journal of Physics Communications |
| Volume | 5 |
| Issue number | 3 |
| DOIs | |
| State | Published - 2021 |
All Science Journal Classification (ASJC) codes
- General Physics and Astronomy
Keywords
- Elastic properties
- Electronic properties
- First principles study
- Structural properties
- Zirconate perovskites