Optoelectronic and Magnetic Analysis of Mn and Fe Doped CrP Half-Metallic Using Ab-Initio Calculations

This study investigates the electrical and magnetic characteristics of chromium phosphide (CrP) through the introduction of transition metal (TM) atomssuch as Mn and Fe, as dopants. The FP-LAPW method has been employed under the density functional theory (DFT) framework, utilizing the WIEN2k software. The GGA approximation was utilized as the exchange-correlation potential to determine the solution of the Kohn–Sham equation. To study the band structure, the full potential linearized augmented plane wave (FP-LAPW) method has been utilized. The stable atomic structure of chromium phosphide has been derived from the zinc blende (ZnB) configuration. Furthermore, Cr_1–xTM_xP demonstrates a zinc-blende phase when doped with x = 0.125 and 0.25 concentrations. The phenomenon of half-metallic behavior is exhibited in CrP when the atomic constants are greater than or equal to 4.48 Å, and the muffin-tin radii (RMT) of Cr and P are set at 2.28 and 2.01, respectively. Analysis of Cr_1–xTM_xP (TM = Mn and Fe) at different doping concentrations (x) reveals that the material retains its half-metallic characteristics at low doping levels, but this feature declines as the doping levels increase. The magnetic moments of Cr_0.75Fe_0.25P are greater than those of Cr_0.75Mn_0.25P because of the interaction between the hybridized 3d-orbitals of the host Cr and the dopant Mn/Fe. These findings indicate that Cr_1–xTM_xP (TM = Mn and Fe) at low concentrations have great potential as materials for spintronic applications.