Abstract
The stability, structural, magnetic, and band structure properties of Y3Fe5O12, Y2.75Bi0.25Fe5O12, Y3Fe4GaO12, and Y2.75Bi0.25Fe4GaO12 solid solutions were studied by first-principles calculations. The results demonstrated that the substitution of Bi3+ induces a reduction in the bandgap of Y3Fe5O12. At the same time, Ga3+ was introduced in both the octahedral and tetrahedral sites of Fe3+ and it was found that the bandgap remained almost unchanged. On the other hand, the magnetization was reduced with the incorporation of Bi3+, coinciding with the experimental trend observed in the literature while increasing with Ga3+ incorporation. This behavior is attributed to the disruption of the magnetic sublattices. These results help to understand the ferrimagnetic behavior of YIG and encourage its use as a promising material for optoelectronic and spintronic applications. It is also shown that there is a margin for manipulating the magnetic response through appropriate doping.
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