Electronic, elastic, and thermodynamic properties of Cd0.75TM0.25S (TM = Os or Ir) alloys with the TB-mBJ approach and hybrid density functional (HSE06)

The electronic structure, elastic moduli, as well as thermodynamic features of the ferromagnetic Cd0.75TM0.25S (TM = Os or Ir) compounds in the zinc-blende phase were investigated by employing the "generalized gradient approximations"parametrized by Wu and Cohen combined with the "modified Becke-Johnson (TB-mBJ)"as well as the hybrid functional (HSE06). The predicted total magnetic moments for the transition metals Os and Ir are 4.0 mu B and 3.0 mu B with TB-mBJ and are 2.0 mu B and 3.0 mu B using the hybrid functional (HSE06) for compounds Cd0.75Os0.25S and Cd0.75Ir0.25S, respectively. The generation of magnetic moments and spin-polarization in these alloys is directly linked to the contribution coming from TM-5d states. The ferromagnetic properties of these alloys were predicted by the computed exchange constants Besides, the increase in the porosity parameteN(0 alpha) and N-0 beta. The Total and partial densities of states (TDOS/PDOS) and the behavior of electronic band structures (EBS) were also calculated to describe the ferromagnetic semiconducting and half-metallic (HM) characteristics with TB-mBJ and the hybrid functional (HSE06). According to the findings, Cd0.75Os0.25S is a half-metallic ferromagnetic (HM) material with a full polarization spin distribution of electrons at the Fermi energy level, exhibiting metallicity for the majority spin and a semiconducting nature for the minority spin. In contrast, Cd0.75Ir0.25S is a ferromagnetic half-semiconductor (HSC) with two distinct gaps depending on the up and down spin configurations. Calculations of the elastic constants, Young and shear moduli reveal that the compound Cd0.75TM0.25S (TM = Os or Ir) is mechanically stable, has a high degree of anisotropy, and is naturally ductile. Furthermore, the "quasi harmonic Debye model"was performed to examine the thermodynamic properties of the studied compounds, including the thermal capacity, entropy and Debye temperature.