Electronic Structure Studies of Heusler Compounds XFe₂Si (X =Ti and V): A First Principle Study

The effects of non-thermal physical parameters on the electronic and magnetic properties of a ternary intermetallic system, XFe2Si (X=Ti and V) were investigated in this research. This compound has d-group elements, Ti and Fe, resulting in strongly correlated electrons after hybridization. This creates an unpredictable electron behavior within the crystal structure, which can potentially be a source of novel physical properties. The compounds' ground states were examined using first-principles calculations within generalized approximation (GGA) based computational methods. Volume optimization was done with various spin alignments (non-magnetic, ferromagnetic, and antiferromagnetic). First, it was treated with GGA, and if the ground state was magnetic, then it was further examined with the addition of the Hubbard potential (GGA+U). The ground state of TiFe2Si was a non-magnetic narrow band gap semiconductor, and VFe2Si was a ferromagnetic metal. The crystal structure, magnetic moment, and electronic band structure with effects of pressure and chemical doping were analyzed and discussed.