Study of half-metallic ferromagnetism and transport characteristics of double perovskites Sr2AIrO6 (A = Y, Lu, Sc) for spintronic applications

The precise manipulation of electromagnetic and thermoelectric characteristics in the miniaturization of electronic devices offers a promising foundation for practical applications in quantum computing. Double perovskites characterized by stability, non-toxicity, and spin polarization, have emerged as appealing candidates for spintronic applications. This study explores the theoretical elucidation of the influence of iridium's 5d electrons on the magnetic characteristics of Sr(2)AIrO(6) (A = Y, Lu, Sc) with WIEN2k code. The determined formation energies confirm the thermodynamic stability while an analysis of band structure and the density of states (DOS) reveals a half-metallic ferromagnetic character. This characteristic is comprehensible through the analysis of exchange constants and exchange energies. The current analysis suggests that crystal field effects, a fundamental hybridization process and exchange energies contribute to the emergence of ferromagnetism due to electron-spin interactions. Finally, assessments of electrical and thermal conductivities, Seebeck coefficient, power factor, figure of merit and magnetic susceptibility are conducted to assess the potential of the investigated materials for the applications in thermoelectric devices.