Transport, Structural and Mechanical Properties of Quaternary FeVTiAl Alloy

The electronic, structural, magnetic and transport properties of FeVTiAl quaternary alloy have been investigated within the framework of density functional theory. The material is a completely spin-polarized half-metallic ferromagnet in its ground state with F-43m structure. The structural stability was further confirmed by elastic constants in the cubic phase with high Young's modulus and brittle nature. The present study predicts an energy band gap of 0.72 eV in a localized minority spin channel at equilibrium lattice parameter of 6.00 a<<. The transport properties of the material are discussed based on the Seebeck coefficient, and electrical and thermal conductivity coefficients. The alloy presents large values of Seebeck coefficients, similar to 39 mu V K-1 at room temperature (300 K), and has an excellent thermoelectric performance with ZT = similar to 0.8.