Systematic study of optoelectronic and thermoelectric properties of AHfO 3 (A = Ca, Ba) perovskites at various pressure
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THE EUROPEAN PHYSICAL JOURNAL B
Regular Article
Systematic study of optoelectronic and thermoelectric properties of AHfO3 (A = Ca, Ba) perovskites at various pressure via ab-initio calculations Muhammad Rashid 1,a , R.B. Behram 2 , Irfan Qasim 3 , T. Ghrib 4,5 , and Nessrin A. Kattan 6 1 2 3 4
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Department of Physics, COMSATS University, Islamabad 44000, Pakistan Allama Iqbal Open University, Regional Campus, Narowal 54590, Pakistan Department of Physics, Riphah International University, Islamabad, Pakistan Department of Physics, College of Science, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, 31441 Dammam, Saudi Arabia Basic and Applied Scientific Research Center, Imam Abdurrahman Bin Faisal University, P.O. Box 1982, 31441 Dammam, Saudi Arabia Department of Physics, Faculty of Science, Taibah University, Medina, Saudi Arabia Received 13 April 2020 / Received in final form 9 July 2020 / Accepted 5 October 2020 Published online 2 December 2020 c EDP Sciences / Societ`
a Italiana di Fisica / Springer-Verlag GmbH Germany, part of Springer Nature, 2020 Abstract. The physical properties of AHfO3 (A = Ca, Ba) are revealed using the density functional theory (DFT) based FP-LAPW+lo approach. The existing work investigates the pressure dependence of mechanical, electronic characteristics for specifying the optical and thermoelectric device applications of alkaline rare-earth hafnate perovskites. The PBEsol-GGA functional has been applied for the dealing of the exchange-correlation energy. The lattice constants of the stable cubic phases are extracted by structural optimization, which is similar to the existing experimental and theoretical literature. The bulk moduli (B) and cubic elastic constants are computed for evaluating the mechanical strength against external pressure up to 15 GPa. The electronic properties reveal that Hf-3d states primarily construct conduction band minima, while O–2p states construct valence band maxima at 0 GPa, exhibiting an indirect bandgap (Γ–M), which has been transformed to direct bandgap (Γ–Γ) at 15 GPa. Investigations of the optical properties illustrate that change in pressure can tune the optical parameters of these materials within ultraviolet (UV) energies suggesting commercial optoelectronic utilities. Our analysis shows that BAHfO3 exhibits better thermoelectric properties than CAHfO3 at room temperature whereas, thermoelectric performance both the compounds become comparable at a higher temperature.
1 Introduction The general formula ABX3 illustrates normal perovskites, where A and B express monovalent or divalent and tetravalent or pentavalent cations, respectively. The anion X shows perovskite oxide if it is oxygen ion [1,2]. The perovskite oxides exhibit interesting material properties, which are attractive for various technological applicationssuch as electro-catalysis, sensor, magneto-resistive, and electrodes [3,4]. Among various perovskite oxides, AHfO3 (A = Ca, Ba) have attracted significant interests due to their inspiringphysical characteristics [5,6]. Ow
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