Optoelectronic pressure dependent study of alkaline earth based zirconates AZrO 3 (A = Ca, Ba, Sr) using ab-initio calcu
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THE EUROPEAN PHYSICAL JOURNAL B
Regular Article
Optoelectronic pressure dependent study of alkaline earth based zirconates AZrO3 (A = Ca, Ba, Sr) using ab-initio calculations Muhammad Rashid 1,a , R.B. Behram 2 , Farooq Aziz 3 , Asif Mahmood 4 , Nessrin A. Kattan 5 , and S.M. Ramay 6 1 2 3 4 5 6
Department of Physics, COMSATS University Islamabad, Islamabad 44000, Pakistan Allama Iqbal Open University, Regional Campus, Narowal 54590, Pakistan Department of Physics, University of Sahiwal, Sahiwal, Pakistan College of Engineering, Chemical Engineering, Department King Saud University, Riyadh, Saudi Arabia Department of Physics, Faculty of Science, Taibah University, Medina, Saudi Arabia Department of Physics and Astronomy, College of Science, King Saud University, Riyadh 11451, Saudi Arabia Received 4 April 2020 / Received in final form 19 May 2020 Published online 2 September 2020 c EDP Sciences / Societ`
a Italiana di Fisica / Springer-Verlag GmbH Germany, part of Springer Nature, 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.
1 Introduction Recently, perovskites of ABO3 type have stimulated a lot of scientific attention because of their surprising physical properties [1–4]. An ideal cubic perovskite having symmetry (space group: 221) Pm-3m is constructed by the A-, B- and O-atoms lying at the cube edge, body center, and face center, respectively. Among a variety of perovskites, alkaline earth-based perovskites are quite prominent owing to their fascinating physical and chemical characteristics [5–10]. Various exciting features are exhibited by these compounds e.g., ferroelectricity, optical nonlinearity, piezoelectricity, and photoluminescence (PL) emission, which reveal potential technological utilities [11]. Zirconium based alkaline earth perovskites have recognition in photonics due to various types of resistance, high melting points, dielectric constant, thermal expansion coefficient, and photo-thermal stability [12–15]. Their size-dependent practi
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