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

Abstract

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.