Structural, optical, elastic, thermoelectric and thermodynamic properties of the IrMn material: A DFT study

Abstract

In this work, we present a study of the structural, optical, elastic, thermoelectric and thermodynamic properties of iridium manganese (IrMn) using the code “WIEN2k” with the full potential linearized augmented plane wave (FP-LAPW) method. The lattice constants of the IrMn compound are calculated by the generalized gradient approximation with Perdew–Burke–Ernzerhof (GGA-PBE). Indeed, we have studied the magnetism exhibited by the compound IrMn. We found that the antiferromagnetic phase of this material is the most stable phase. The magnetic moment, plasma frequency, bandgap, elastic constants, and electronic and magnetic properties of this material are deduced and discussed. We have shown that the antiferromagnetic phase is the most stable with a minimum energy value of around −1034947.477[Formula: see text]eV. We optimized the [Formula: see text] ratio and found that its value is approximately [Formula: see text] 0.923133. On the other hand, the absorption and reflectivity coefficients, the optical conductivity and the dielectric tensor are studied. In addition, the thermo-electric and thermodynamic properties have been illustrated. The IrMn compound could be useful for different applications of spintronics.