Structural, electronic, magnetic and thermoelectric properties of Full-Heusler Fe2MnSi: Ab initio calculations

Abstract

The linear wave augmented plane waves method at full potential using the functional density theory and applying the approximation methods “GGA-PBE, PBE-sol, mBJ and GGA + U” has been used to investigate the electronic, thermoelectric, magnetic and transport properties of Full-Heusler Fe2MnSi. The optimized and the most stable crystal structure at equilibrium is face-centered cubic with space group and lattice parameters a = 5.591 Å. The half metallic character is observed with an indirect band gap. To determine the stability of this material, the elastic parameters have been computed. Moreover, the Seebeck coefficients and the electrical conductivity have been obtained. It is found that the spin polarization (SP) reaches 100% for Fe2MnSi due to its half metallic state.