LAUSR

Abstract First-principles calculations have been performed on the structural, electronic and magnetic properties of new yttrium-based full-Heusler alloys Y 2 CrZ (Z = Al, Ga, In) in Hg 2 CuTi structure. For three Y 2 CrZ (Z = Al, Ga, In) alloys, the ferromagnetic states are the most favorable states among the possible magnetic configurations. At equilibrium lattice constants of 7.079, 6.979 and 7.212 A, the Y 2 CrZ (Z = Al, Ga, In) alloys are half-metallic ferromagnets with spin-up band gaps of 0.622, 0.652 and 0.489 eV, respectively. The formation energies and the cohesion energies indicate the stability of the Y 2 CrZ (Z = Al, Ga, In) alloys. The much higher Curie temperatures T C of 772.947, 842.512 and 966.184 K than room temperature show the Y 2 CrZ (Z = Al, Ga, In) alloys are suitable for spintronics and magnetoelectronics applications. The origins of the spin-up band gaps are attributed to the d-d hybridization (especially) and covalent hybridization. The total magnetic moments of 3 μ B / f .u . for these alloys satisfy the Slater-Pauling rule M t = 18 - Z t . In addition, the HM characters are kept in the lattice constants range from 6.757 to 7.501 A, 6.716 to 7.422 A and 6.743 to 7.585 A for Y 2 CrZ (Z = Al, Ga, In) alloys, respectively.