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The half-metallic characteristic of Cr-doped rutile germanium oxide-based dilute magnetic semiconductor predicted by first-principles calculations

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Abstract

This paper reported on the theoretical investigations with first principle calculations on the electronic and band structure properties of Cr-doped GeO2 rutile. Firstly, it discussed the half-metallic characteristics of rutile GeO2 (r-GeO2) bulk crystal when this latter is doped with 3d-Cr transition metal. Secondly, and to understand the impact of doping Cr impurity, three amounts of Cr of 2, 6 and 10% were inserted in the r-GeO2 lattice which showed how doping can improve the magnetic properties of the obtained dilute magnetic semiconductor. The theoretical calculations were performed in the general framework of the density functional theory within the Korringa–Kohn–Rostoker approach combined with the coherent potential approximation. We adopted the local density approximation (LDA) as well as the self-interaction corrected LDA (LDA-SIC) to account for the exchange and correlation in the strong correlated electron systems. Based on calculations within LDA and LDA-SIC approximations, it was found that the compound behaves as half-metal material. Moreover, we have studied the interaction responsible of magnetism using both LDA and LDA-SIC approximations. In addition, we calculated the exchange coupling parameters of the classical Heisenberg model and studied the X-ray absorption spectrum at the K-edge of Ge1−xCrxO2. The obtained values of Curie temperature were found above the ambient value once doping concentration exceeds 6%. Hence, it can be inferred that Cr-doped r-GeO2 presents a good potential as a practical spintronic material when the doping concentration is greater than or equal to 6%.

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Acknowledgements

It is of our duty to be grateful to professor Akai et al. for their great invention of the Machikaneyama code. Our thanks should also go to every contributor that pays attention to the improvement of this code to allow determination of novel physical properties and complicated systems. Finally, thanks to Professor Salmani for the fruitful discussions.

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Authors and Affiliations

  1. Département de Physique, Equipe des Matériaux Supraconducteurs à Haute Température Critique, Faculté des Sciences, Université Ibn Zohr, BP: 8106, Agadir, Morocco

    Abdelaziz Labrag & Mustapha Bghour

  2. Département de Physique Appliquée, Faculté des Sciences appliquées, Route Nationale N° 10 cité Azrou, Ait Melloul, Université Ibn Zohr, Agadir, Morocco

    Abdelaziz Labrag

  3. Laboratoire de la Matière Condensée et Sciences Interdisciplinaire (LaMCScI), Département de Physique, Faculté des Sciences, Université Mohamed V, Rabat, Morocco

    El Mehdi Salmani & Hamid Ez-Zahraouy

  4. Higher School of Education and Training of El Jadida (ESEF), Chouaib Doukkali University, El Jadida, Morocco

    Fayçal Goumrhar

  5. Laboratory of Physics of High Energy, Modeling and Simulations (LPHE-MS), Department of Physics, Faculty of Sciences, Mohammed V University of Rabat, Av. Ibn Batouta, B. P. 1014, Rabat, Morocco

    Fayçal Goumrhar

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  1. Abdelaziz Labrag
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Correspondence to Abdelaziz Labrag.

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Labrag, A., Bghour, M., Salmani, E. et al. The half-metallic characteristic of Cr-doped rutile germanium oxide-based dilute magnetic semiconductor predicted by first-principles calculations. Indian J Phys 96, 4193–4202 (2022). https://doi.org/10.1007/s12648-022-02372-6

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