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Exploration of structural stability, electronic, and magnetic properties of silver doped MgO at low concentration using the modified Becke and Johnson approach for spintronic applications

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Abstract

In order to improve the physical properties of MgO and make it useful for interesting optoelectronic and spintronic applications, we proceed to dope it with silver. To do so, we investigate the structural, electronic, and magnetic properties of pure MgO in the rock-salt structure and MgO doped with a transition metal Ag at different concentrations [x = 0%, 3.125% (SC), 6.25% (BCC), 12.5% (FCC), and 25% (FCC)]. The generalized gradient approximation, proposed by Wu and Cohen (GGA-WC), was employed for the structural parameters calculation, and the Tran Blaha-modified Becke Johnson (TB-mBJ) correction was used to investigate the electronic and magnetic properties. The structural results show that AgxMg1−xO lattice parameters increase with increasing Ag doping atom concentration. The formation energy values of the compounds demonstrate their stability and point to the possibility of their synthesis. We found that the electronic structures of Ag0.125Mg0.875O, Ag0.062Mg0.938O, and Ag0.031Mg0.969O compounds are half-metallic with ferromagnetic behavior and a total magnetic moment of 1 μB and are 100% spin-polarized; this leads us to believe that those Ag impurity atoms are the most prominent generators of magnetic moments. It should be noted that the compound is a nonmagnetic metal at a concentration of 25%. With increasing impurity concentration, the half-metallic ferromagnetic gap narrows. You can go from a direct semiconductor (x = 0%) to a direct half metal (6.25% (BCC) and 12.5% (FCC)) to an indirect half metallic with a low concentration of 3.125% (SC) by varying the Ag concentration. Magnetic properties, Curie temperature, and the exchange constants N0α and N0β are also investigated, and the ferromagnetic behavior is confirmed. The results indicated that doping MgO with a low Ag concentration may be appropriate for spintronic applications and magnetic data storage.

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Data Availability Statement

This manuscript has associated data in a data repository [Authors' comment:...]. The data supporting this study's findings are not openly available and are available from the corresponding author upon reasonable request.

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Authors and Affiliations

  1. Laboratoire de Physique des Matériaux, Université 8 mai 1945, Guelma, Algeria

    Wissem Tayeb Halais, Aicha Bouhlala, Malika Doghmane & Sabah Chettibi

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  1. Wissem Tayeb Halais
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  2. Aicha Bouhlala
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  4. Sabah Chettibi
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Contributions

THW: calculations, conceptualization, methodology, software, formal analysis, investigation, resources, writing original drafts, writing, reviewing and editing, visualization. AB: methodology, reviewing and editing, visualization. MD: writing, reviewing and editing, visualization. CS: conceptualization, validation, supervision, data curation, writing, reviewing and editing, resources, and project administration. Approval of the version of the manuscript to be published (the names of all authors must be listed): THW, AB, MD, CS.

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Correspondence to Wissem Tayeb Halais.

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Halais, W.T., Bouhlala, A., Doghmane, M. et al. Exploration of structural stability, electronic, and magnetic properties of silver doped MgO at low concentration using the modified Becke and Johnson approach for spintronic applications. Eur. Phys. J. B 96, 75 (2023). https://doi.org/10.1140/epjb/s10051-023-00538-7

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