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

Aneer Lamichhane, N. M. Ravindra

Research output: Contribution to journalArticlepeer-review

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 languageEnglish (US)
Article number035006
JournalJournal of Physics Communications
Volume5
Issue number3
DOIs
StatePublished - 2021

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

Keywords

  • Elastic properties
  • Electronic properties
  • First principles study
  • Structural properties
  • Zirconate perovskites

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