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The electronic, magnetic and optical properties of Ba2MUO6 compounds with (M = Ni, Co, Cd and Zn): DFT calculation

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Abstract

In this present paper, the electronic, magnetic and optical properties of the double Perovskites Ba2MUO6 with (M = Ni, Co, Cd and Zn) are investigated in the framework of the Generalized Gradient Approximation, employing the Full Potential-Linearized Augmented Plane Wave method as implemented in the Wien2K package. The only method used to study these three types of the properties of these compounds is Density Functional Theory approach. Thanks to this method, several of the detailed results related to the three studied properties of these compounds are determined; specifically, the optimization of parameters of structures, the band structures, the electronic densities of states, reflectivity, transmittance and absorbance. Finally, the comparison between these results obtained in this theoretical study and the experimental values makes it clear that they are virtually in good agreement with each other.

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Acknowledgements

Many thanks go to Mr P. Blaha and Mr K. Schwarz for giving us their permission to use in our research paper the WIEN2k code without which the work cannot be brought into being.

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Authors and Affiliations

  1. Laboratory of Condensed Matter and Interdisciplinary Sciences (LaMCScI), Faculty of Sciences, Mohammed V University, Av. Ibn Batouta, B.P. 1014, Rabat, Morocco

    M. Arejdal & A. Kadiri

  2. Polydisciplinary Faculty of Beni Mellal, Sultan Moulay Slimane University, Mghila, BP: 592, Beni Mellal, Morocco

    A. Abbassi

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  1. M. Arejdal
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  2. A. Abbassi
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  3. A. Kadiri
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Correspondence to M. Arejdal.

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Arejdal, M., Abbassi, A. & Kadiri, A. The electronic, magnetic and optical properties of Ba2MUO6 compounds with (M = Ni, Co, Cd and Zn): DFT calculation. Opt Quant Electron 53, 404 (2021). https://doi.org/10.1007/s11082-021-03058-9

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