Probing of Ferromagnetism and Electronic transport characteristics of Rare-earth-based CdEr2X4 (X = S, Se) Spinels for Spintronic and Energy Harvesting Applications

In order to investigate the source of ferromagnetic semiconducting behavior of the materials, CdEr2X4 (X = S, Se), full potential methods have been employed for their elastic, structural, transport and electronic char-acterizations. The measured values of enthalpy of formation have been effectively used to explain ferro-magnetic (FM) state stability. The ductile behavior of investigated materials has been revealed from the calculated values of elastic constants and their corresponding mechanical modules. Rather than PBEsol-GGA, we have employed mBJ potentials that in turn produced more accurate and precise results revealing complete band occupation in the materials as well as clear interpretation of DOS (density of states) is achieved. The probing of electronic band structure and density of states led to the result that FM state's stability in the investigated materials is due to p-d hybridization-based exchange splitting of Erbium (Er) cations present in the lattice. The sharing of charge, spin and magnetic moment between host anions and impurity cations clearly indicate the exchange splitting of bands. The thermoelectric coefficients calcula-tions are helpful to check the potential applicability of material in recovery systems of waste energy as well as various technological uses. Thermal parameters own vital importance to check the thermal stability of material over a wide span of temperatures. Thermoelectric appliances and spintronics based devices are highly dependent upon thermoelectric parameters. (C) 2021 Elsevier B.V. All rights reserved.