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 proper- ties 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 (Emin), bulk modulus (B), and lattice constant (a0), for the-halfHeusler compounds FeXSb (X = V, Cr, Mn). The thermoelectric parameters encompassing the Seebeck coefficient (S), thermal conductivity (kappa/tau), electrical conductivity (sigma/tau), 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.