Effect of 5d state-based full-Heusler alloys on the structural, electronic and magnetic properties of new half metallic ferromagnetism. (December 2022) - Nour-eddine, Benaissa
Abstract: First-principles calculations of structural, elastic, electronic and magnetic properties of full-Heusler Ir2 HfB, Ir2 HfAl and Ir2 HfGa have been realized by full-potential linearized augmented plane wave (FP-LAPW) method implemented inWIEN2K code. The Perdew–Burke–Ernzerh of generalized gradient approximation (PBE-GGA) carried out the computation of different parameters to describe elastic and structural properties. The calculation of structural properties revealed that the three alloys are stable in cubic AlCu2 Mn-type structure in ferromagnetic state. The elastic constants calculation shows the three alloys satisfy the stability criteria. Indeed, the calculated spin-polarized electronic band structure and density of states using generalized gradient approximation (GGA) show that Ir2 HfZ (Z = B, Al, Ga) alloys have a metallic character. The influence of strong electronic correlation has been considered in GGA+ U and mBJ -GGA+ U approximations that allows for improving the width of the band gap. The calculations carried out with GGA+ U and mBJ -GGA+ U show that Ir2 HfAl and Ir2 HfGa have a half-metallic behavior; however, Ir2 HfB has a near half-metallic character. The calculated magnetic moments of Ir2 HfB, Ir2 HfAl and Ir2 HfGa in a regular cubic structure with GGA+ U and mBJ -GGA+ U equal 1μB . With mBJ -GGA+ U, the spin polarization values are 100% for Ir2 HfAl, Ir2 HfGa and 99.90% for Ir2 HfBto be applicable for spintronics. Graphical Abstract: ga1