"First-principles study of cubic alkaline-earth metal zirconate perovsk" by Aneer Lamichhane and N. M. Ravindra
 

First-principles study of cubic alkaline-earth metal zirconate perovskites

Document Type

Article

Publication Date

1-1-2021

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.

Identifier

85103574587 (Scopus)

Publication Title

Journal of Physics Communications

External Full Text Location

https://doi.org/10.1088/2399-6528/abe9fd

e-ISSN

23996528

Issue

3

Volume

5

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