A DFT study on structure, electronic, magnetic and mechanical properties of full Heusler alloys Co2TaZ (Z = Si and Sn)

In the present work, we study the geometric, electronic, magnetic and mechanical properties of Co-based full Heusler alloys Co2TaZ (where Z = Si and Sn). Structural optimization and physical properties have been investigated using density functional theory (DFT) calculations. While calculating electronic and magnetic properties, the GGA+U scheme, where U is the Hubbard term, predicts more efficient results than the generalized gradient approximation (GGA). The calculated electronic band structure and density of states (DOS) with spin magnetic moment reveal the half-metallic character of both alloys. The total computed magnetic moment amounts to a nearly integral value of 3 μB for Co2TaSi and Co2TaSn. It has been found that these alloys obey the Slater–Pauling rule. The calculated values of elastic constants indicate that these alloys are mechanically stable, difficult to compress and ductile. The high spin polarization at the Fermi level in these alloys makes them useful for spintronic applications. [ABSTRACT FROM AUTHOR]