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

Muhammad Rashid (), R. B. Behram, Farooq Aziz, Asif Mahmood, Nessrin A. Kattan and S. M. Ramay
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Muhammad Rashid: COMSATS University Islamabad
R. B. Behram: Allama Iqbal Open University, Regional Campus
Farooq Aziz: University of Sahiwal
Asif Mahmood: College of Engineering, Chemical Engineering, Department King Saud University
Nessrin A. Kattan: Faculty of Science, Taibah University
S. M. Ramay: College of Science, King Saud University

The European Physical Journal B: Condensed Matter and Complex Systems, 2020, vol. 93, issue 9, 1-9

Abstract: 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. Graphical abstract

Keywords: Computational; Methods (search for similar items in EconPapers)
Date: 2020
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DOI: 10.1140/epjb/e2020-10175-5

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