Investigation of Curie temperature, magnetic, and transport aspects of CaEr2(S/Se)4 chalcogenides for spintronic applications

Abstract

The control of electrons' spin increases the significance of spintronic technology, which can manipulate, transfer, and store data at high speed and accuracy. Therefore, in search of new advanced spintronic materials, electronic, thermoelectric, and ferromagnetic features of CaEr₂(S/Se)₄ spinels have been investigated comprehensively. The optimization analysis confirms that the ferromagnetic states release larger energy than the antiferromagnetic states and stabilize ferromagnetism. Above room temperature ferromagnetism (at 295K, & 303K) and spin polarization are demonstrated by computing the Curie temperature through the Heisenberg model, band structures, and density of states analysis. Moreover, exchange constants, along with exchange energies, the nature of ferromagnetism, crystal field energy, the double exchange model, and hybridization have been described briefly. The transfer of magnetic moments from Er to Ca and S/Se lattice sites reveals that the existing ferromagnetism is attributed to the spin of electrons instead of the clustering of magnetic ions. Furthermore, thermoelectric features, including conductivity, power factors, and Seebeck coefficient for spin (↑) and spin (↓) states, have been studied to comprehend how thermal parameters affect electrons' spin and energy harvesting.