Abstract
This study presents a thorough theoretical investigation into the intrinsic properties of Sr2RuO4 material that has garnered significant attention due to its half-metallic nature. Utilizing advanced Density Functional Theory (DFT) simulations, the examination of the electronic, optical, and thermoelectric properties provides insights into the fundamental behaviors of Sr2RuO4. The DFT simulations reveal critical aspects of its electronic structure, which supports the material's potential application in spintronic devices. Additionally, the optical properties are analyzed. The study extends to evaluating the thermoelectric performance, suggesting avenues for energy conversion efficiency. To complement these analyses, the Gibbs2 method is employed to assess the thermodynamic stability and responses of Sr2RuO4, offering predictions on its thermal behavior under various conditions. The convergence of these theoretical predictions provides a foundational understanding of Sr2RuO4, paving the way for its application in future technologies.
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N.M. and A.J. wrote the main manuscript text. S.B. and N.T. prepared figures. L. B. supervised this work. All authors reviewed the manuscript.
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Maaouni, N., Jabar, A., Benyoussef, S. et al. Electronic, thermodynamic, optical, and thermoelectric properties of Sr2RuO4 compound: Ab-initio principle. Opt Quant Electron 56, 679 (2024). https://doi.org/10.1007/s11082-024-06325-7
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DOI: https://doi.org/10.1007/s11082-024-06325-7