Regular Article

Optoelectronic pressure dependent study of alkaline earth based zirconates AZrO₃ (A = Ca, Ba, Sr) using ab-initio calculations

¹ Department of Physics, COMSATS University Islamabad, Islamabad 44000, Pakistan
² Allama Iqbal Open University, Regional Campus, Narowal 54590, Pakistan
³ Department of Physics, University of Sahiwal, Sahiwal, Pakistan
⁴ College of Engineering, Chemical Engineering, Department King Saud University, Riyadh, Saudi Arabia
⁵ Department of Physics, Faculty of Science, Taibah University, Medina, Saudi Arabia
⁶ Department of Physics and Astronomy, College of Science, King Saud University, Riyadh 11451, Saudi Arabia

^a e-mail: rapakistana@yahoo.com

Received: 4 April 2020
Received in final form: 19 May 2020
Published online: 2 September 2020

Abstract

The physical properties of alkaline-earth zirconates AZrO₃ (A = Ca, Ba, Sr) are revealed using density functional theory (DFT) based FP-LAPW+lo approach. The present study investigates the structural, optoelectronic, and thermoelectric features, which are elucidated using GGA-PBEsol functional. The changing A cations from Ba to Sr to Ca result in increasing lattice constant comparable with experimental data and reducing bulk modulus. The CaZrO₃ exhibits comparatively higher stiffness or hardness than that of the SrZrO₃ and BaZrO₃. The applied pressure improves mechanical stability by increasing ductility. Moreover, electronic structures are computed under varying pressures 0–30 GPa. All three compounds show indirect bandgap (Γ–M) up to 20 GPa, and the transition to direct bandgap (Γ–Γ) is illustrated at 30 GPa. Consequently, the significance of optoelectronic applications is revealed. The pressure-dependent various optical parameters are also explored and validation of Penn’s model, transparency, and maximum reflectivity at specific energy ranges expose their possible commercial candidature.