Structural, Electronic, and Magnetic Characteristics of Co 1-x Fe x MnSb: Insight from DFT Computation

Both electronic as well as magnetic characteristics of Co 1-x Fe x MnSb ( x = 0, 0.25, 0.50, 0.75, 1) composite have been studied by employing the first principle (FP) study. The FP calculation was attained using the density functional theory (DFT). The exchange–correlation term has been examined inside the generalized gradient approximation (GGA), as implemented in the Wien2k code. According to predictions, the type 3 structure of atoms will be the tremendous, optimum, and have the smallest amount of energy. The formation energy of CoMnSb and FeMnSb was minimum so it demonstrates that these alloys are optimized. CoMnSb and FeMnSb are half-metallic (HM) having the value of magnetic moment 3µ B and 2µ B , respectively in good agreement with the Slater-Pauling rule. These results suggest that the Mn atoms are the primary source of the magnetic moment. The values of elastic constants were determined by the crystal structure’s symmetry. Additionally, the bulk modulus B , shear modulus G , Young’s modulus E , as well as Poisson’s ratio v have been determined using the Voigt-Reuss-Hill (VRH) method. Both examined compounds, CoMnSb and FeMnSb, have computed B/G ratios higher as compared to 1.75, indicating that these alloys are malleable.