Structural, Electronic, and Magnetic Characteristics of Co1-xFexMnSb: Insight from DFT Computation
Publication Type
Original research
Authors
Both electronic as well as magnetic characteristics of Co1-xFexMnSb (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 small
est 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 3µB and 2µB, 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 modu
lus 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.
Journal
Title
Journal of Superconductivity and Novel Magnetism
Publisher
Springer
Publisher Country
United States of America
Indexing
Thomson Reuters
Impact Factor
1.8
Publication Type
Both (Printed and Online)
Volume
37
Year
2024
Pages
12