DFT STUDY ON STRUCTURAL, ELECTRONIC, MAGNETIC, AND THERMOELECTRIC PROPERTIES OF HALF-HEUSLER COMPOUNDS FeXSb (X = V, Cr, and Mn)

The electronic density of state (DOS), magnetic moments, and spin-polarized band structure of the half-Heusler compounds FeXSb (X = V, Cr, and Mn) was analyzed using the full-potential linearized augmented plane wave method (FP-LAPW) grounded in density functional theory (DFT). The Perdew-Burke-Ernzerhof (PBE) scheme with generalized-gradient approximation (GGA) was used for the exchange and correlation potential. Calculations were conducted to explore the structural, electronic, magnetic, and thermoelectric characteristics of the ternary compounds FeXSb (X = V, Cr, and Mn). The findings indicate that each of the three half-Heusler compounds manifests these properties as well as exhibit ferromagnetic half-metallic behavior. The Murnaghan equation of states was used to plot energy volume graphs for the studied compounds. These curves were used to calculate the minimum equilibrium energy (E<sub>min</sub>), bulk modulus (B), and lattice constant (α<sub>0</sub>), for the -half-Heusler compounds FeXSb (X = V, Cr, Mn). The thermoelectric parameters encompassing the Seebeck coefficient (S), thermal conductivity (κ/τ), electrical conductivity (σ/τ), and power factor (PF), were determined using the Boltzmann transport theory. The objective was to explore the physical properties of the -half-Heusler compounds, evaluate their practical uses across different applications, and analyze these compounds' electronic, structural, magnetic, and thermoelectric characteristics.