Structural, magnetic, and optoelectronic properties of rock salt MgO co-doped with Eu-TM (TM = Cu, Ag, and Au) for spintronic and UV detector applications: SP-DFT investigations

Abstract

This study analyzes how adding europium and transition metals (Cu, Ag, and Au) at a 12.5% concentration to magnesium oxide (MgO) affects its physical characteristics and potential uses. To do so, the full potential linearized augmented plane wave (FP-LAPW) method, based on spin-polarized density functional theory (SP-DFT), is used to derive the results. Wu and Cohen’s generalized gradient approximation (GGA-WC) described the exchange-correlation potential. The modified Becke-Johnson exchange potential (TB-mBJ) was also used to improve the findings of optoelectronic properties. When Eu and TM (Cu, Ag, and Au) impurities are co-doped into the nonmagnetic (NM) semiconductor MgO, the structural optimization results show that the lattice constants increase, and the bulk modulus decreases with increasing the atomic number of transition metals. The resulting dilute magnetic oxides (DMOs) are stable in the spin-polarized ferromagnetic (FM) phase, and the formation energy values confirm their stability in the [Formula: see text] cubic structure, with the lowest value belonging to Eu[Formula: see text]TM[Formula: see text]Mg[Formula: see text]O. Similarly, calculations of electronic properties using the WC-mBJ functional demonstrate that all compounds have an indirect half-metallic bandgap at L-[Formula: see text] equal to 2.53, 2.49, and 1.39 eV for Eu[Formula: see text]Cu[Formula: see text]Mg[Formula: see text]O, Eu[Formula: see text]Ag[Formula: see text]Mg[Formula: see text]O, and Eu[Formula: see text]Au[Formula: see text]Mg[Formula: see text]O, respectively. They have an integer magnetic moment of 6 [Formula: see text]. The density of states shows that at the Fermi level, the 4f-Eu, d-TM, and p-O states give rise to new energy levels. This indicates that the f–p–d hybridization provides this system with its FM properties. Also, these compounds’ dielectric function and absorption spectra are calculated and analyzed to learn more about their optical properties. The results provide insight into the optical behavior of the materials. It is observed that the co-doped compounds exhibit greater optical absorbance than their un-doped MgO counterparts do. This theoretical investigation opens the way to preparing high magnetic moment DMOs using TM and rare earth as dopants suitable for spintronic and UV devices.