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A new half-metallic structure of the RbO and TaO2 termination in the cubic perovskite RbTaO3: for spintronics and optoelectronic applications

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Abstract

Here, using first-principles density functional theory (DFT), we investigated the structure cubic calculations of perovskite RbTaO3: bulk and surface (1 0 0). The Ta and O atoms in the TaO2-(1 0 0) termination appear to have a large atomic displacement (ΔZ) for the top and ninth layers, while the Rb atoms appear to have a minor value of ΔZ. In the RbO-(1 0 0), the Rb and O atoms in the first layer appear to have a large ΔZ, while the Ta atoms appear to have a major value of ΔZ in the second and eighth layers. We describe the thermodynamic formality used to evaluate the stability of RbTaO3 bulk, as well as RbO and TaO2-terminations. Our calculations showed that both the bulk system and the terminations are stable with the surrounding O atoms. The RbTaO3 bulk system appears to have semiconducting behavior with a band gap (Eg) of 2.25 eV. New RbO- and TaO2-terminations appeared half-metallic ferromagnetic (HMF) with a spin magnetic moment of 1.00 μβ. We found the Eg for RbO- and TaO2-terminations to be 2.25 and 2.40 eV, respectively. Also, the atomic populations (Q) and the variation (ΔQ) for (1 0 0)-RbTaO3 terminations were analyzed and compared with the bulk system. We calculated the optical properties of the RbTaO3 alloy and RbO- and TaO2-(1 0 0) surfaces. We found weak reflectivity, excellent optical conductivity, and higher absorption of incident energetic photons. Depending on the above properties, it is possible to use the bulk, RbO and TaO2 terminations in spintronics and optoelectronic applications.

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Acknowledgements

One of the authors (Moaid K. Hussain) expresses gratitude to Al-Hussain University College for providing the laboratories.

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Authors and Affiliations

  1. Department of Electrical Power Techniques Engineering, Al-Hussain University College, Karbala, Iraq

    Moaid K. Hussain

  2. Institute of Materials Science, University of Connecticut, Mansfeld City, USA

    Ramesh Paudel

  3. Department of Semiconductor Electronics, Lviv Polytechnic National University, L’viv, Ukraine

    Stepan Syrotyuk

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  1. Moaid K. Hussain
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Contributions

Methodology was done by M.K.H.; software was done by R. P.; investigation was done by M.K.H.; resources were done by S.S.; writing—original draft preparation were done by R. P.; writing—review and editing were done by M.K.H.; visualization was done by M.K.H.; supervision was done by M.K.H.. All authors have read and agreed to the published version of the manuscript.

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Correspondence to Moaid K. Hussain.

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Hussain, M.K., Paudel, R. & Syrotyuk, S. A new half-metallic structure of the RbO and TaO2 termination in the cubic perovskite RbTaO3: for spintronics and optoelectronic applications. J Mater Sci 59, 16604–16617 (2024). https://doi.org/10.1007/s10853-024-10151-3

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