First-principle calculations on the electronic structures and magnetic properties of Heusler compounds V2ReZ (Z=B, Al, Ga, In, Si, Ge, Sn, Sb)

Electronic structures, magnetic properties and half-metallicity in Heusler alloys Zr2IrZ (Z = Al, Ga, In)

“…More recently, the scope of searching for new half-metallic materials was enlarged to the materials containing 4d transition metal elements, such as the Zr 2 -based alloys with Hg 2 CuTi-type structure where it is reported the half-metallicity is robust against the lattice changes [14]. However, to the best of our knowledge, Heusler alloys where one of the X and Y elements is 5d transition metal element, have as yet been little explored to develop half-metallic materials except for previous work on the V 2 ReZ alloy [15]. In this paper, a series of new inverse Heusler alloys containing 5d transition metal elements, Zr 2 IrZ (Z ¼ Al, Ga, In), is proposed for studying.…”