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The magnesium based spinel chalcogenides are outstanding materials for spintronic technology and energy applications. Herein, the modified Becke Johnson potential (TB-mBJ) was employed to investigate the electrical, ferromagnetism, and thermoelectric properties of MgDy 2 (S/Se) 4 spinels comprehensively. The energy emitted during optimization as well as formation energy has both been used to demonstrate the stability of the cubic phase. The density of states, Curie temperature, exchange coupling, and spin polarization are elaborated to address the nature of ferromagnetism. Further, half metallic ferromagnetism is studied in terms of hybridization, exchange energies, and exchange constants. In contrast to the clustering effect of the internal magnetic of Dy atoms in the structure, the lowering of Dy's magnetic moment and its transferring on Mg, and S/Se sites demonstrate that the ferromagnetism is caused by the exchange of electron spin. Furthermore, thermoelectric properties were studied and various thermoelectric parameters such as electrical and thermal conductivities, Seebeck coefficient (S), and power factor (PF) of the examined spinels have been determined. • Above room temperature ferromagnetism, and spintronic applications. • Quantum spin of electrons dominant the charge with multifuctional properties. • Exchange mechanism certifies the ferromagnetism by electron spin instead of magnetic ion clustering. • Half metallic ferromagnetism and 100 % spin polarization. • Large value of electrical conductivity and ultralow low values of thermal conductivity. [ABSTRACT FROM AUTHOR]

The spintronic is an emerging technology which controls the properties of multifactional devices with spin of electrons. In present manuscript, Wien2k and Boltz Trap codes are used to explore electronic, magnetic, and thermoelectric characteristics of Sr 2 CrXO 6 (X = Nb, Mo) double perovskites (DPs). The evaluation of energies released in paramagnetic (PM), antiferromagnetic (AFM), and ferromagnetic (FM) states assure the stability of FM states. Both the negative formation energy and the tolerance factor confirm structural and thermodynamic stability in FM states. The 100 % spin polarization was confirmed by both integer values of magnetic moment (MM) and the spin polarization factor. The values of exchange energy, double exchange model, hybridization of p-d states, and exchange constants are calculated to explore the nature of ferromagnetism and spin functionality. The effect of thermoelectric parameters on spin of electrons and thermoelectric performance are elaborated by thermal to electrical conductivity ratio, Seebeck coefficient and power factor. • High Curie temperature, and spintronic applications. • Spin of electrons overcome the charge with multifuctional properties. • Double exchange mechanism confirms the ferromagnetism by electron spin instead of magnetic ion clustering. • Half metallic ferromagnetism and 100 % spin polarization. • Large value of electrical conductivity and low values of thermal conductivity. [ABSTRACT FROM AUTHOR]