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Ab initio calculations of Electronic, Magneto-Optical, and Transport Properties of the Ga1-2xSmxEuxN alloy (x = 0.0625) by GGA, GGA + U, and TB-mBj approximations

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Abstract

This article introduces and develop a new area of transparent conducting material by doping GaN with two rare earth (RE) impurities (Eu, Sm). Our theoretical calculations confirm that the co-doped compound exhibits half-metallic ferromagnet (HMF) with 100% spin polarization at the Fermi level using GGA and mBJ. To determine which magnetic configuration is the most stable one, we compared the energy of ferromagnetic and antiferromagnetic states. Our results suggest that the ferromagnetic state is the most stable ground state. The exchange splitting energy and exchange constants \(N_{0} \alpha\) and \(N_{0} \beta\) are calculated. Additionally, we determined the electron specific heat ‘c’. It has a high optical transmittance and conductivity. These properties make GaN doped with double rare-earth impurities a potential material in optoelectronic and solar cell applications. For the calculations of mechanical, optical, and transport properties, the generalized gradient approximation + Hubbard U (GGA + U) and the modified Becke–Johnson (GGA-TB-mBJ) approximations were used.

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Authors and Affiliations

  1. Nanomaterial and Nanotechnology Unit. E. N. S. Rabat. Energy Research Center, Faculty of Sciences, Mohammed V University in Rabat, B.P. 1014, Rabat, Morocco

    E. Maskar, A. Fakhim Lamrani & M. Belaiche

  2. Laboratory of Physics of Condensed Matters and Renewables Energies, Faculty of Sciences and Technologies, Hassan II University, B.P 146, 20650, Mohammedia, Morocco

    A. Es-SMAIRI

  3. Division of Computational Physics, Institute for Computational Science, Ton Duc Thang University, Ho Chi Minh City, Vietnam

    Tuan V. Vu & D. P. Rai

  4. Faculty of Electrical and Electronics Engineering, Ton Duc Thang University, Ho Chi Minh City, Vietnam

    Tuan V. Vu & D. P. Rai

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  1. E. Maskar
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  2. A. Fakhim Lamrani
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  3. M. Belaiche
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  4. A. Es-SMAIRI
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  6. D. P. Rai
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Correspondence to D. P. Rai.

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Maskar, E., Lamrani, A.F., Belaiche, M. et al. Ab initio calculations of Electronic, Magneto-Optical, and Transport Properties of the Ga1-2xSmxEuxN alloy (x = 0.0625) by GGA, GGA + U, and TB-mBj approximations. Indian J Phys 96, 2783–2794 (2022). https://doi.org/10.1007/s12648-021-02230-x

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