https://doi.org/10.1140/epjb/s10051-023-00538-7
Regular Article - Computational Methods
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
Laboratoire de Physique des Matériaux, Université 8 mai 1945, Guelma, Algeria
a tayeb.wissem@univ-guelma.dz, tayeb.halais782@gmail.com
Received:
19
July
2022
Accepted:
15
May
2023
Published online:
10
June
2023
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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