Half-metallic and magnetic properties of full-Heusler alloys Zr2CrZ (Z=Ga, In) with Hg2CuTi-type structure: A first-principles study

• The half-metallic and magnetic properties of Heusler alloys Zr2CrZZr2CrZ (Z=Ga, In) have been studied.
• The equilibrium lattice constants are 6.635 and 6.875 Å for Zr2CrGaZr2CrGa and Zr2CrInZr2CrIn respectively.
• Within aa=6.515–7.100 and 6.371–7.126 Å, the Zr2CrGaZr2CrGa and Zr2CrInZr2CrInare half-metallic with μt=μt=-1 μB/f.u.μB/f.u., following Slater–Pauling rule μt=Zt−18μt=Zt−18.
• The absolute values of the local magnetic moments on Zr and Cr atoms increase with increasing lattice constant.

The half-metallic and magnetic properties of Heusler alloys Zr2CrZZr2CrZ (Z=Ga, In) with Hg2CuTiHg2CuTi-type structure have been investigated by using the first-principles projector augmented wave (PAW) potential within the generalized gradient approximation (GGA). The equilibrium lattice constants are 6.635 and 6.875 Å for Zr2CrGaZr2CrGa and Zr2CrInZr2CrIn, respectively. Under compression and expansion deformations within lattice constant ranges of 6.515–7.100 and 6.371–7.126 Å for Zr2CrGaZr2CrGa and Zr2CrInZr2CrIn, respectively, the Zr2CrZZr2CrZ (Z=Ga, In) maintain a half-metallic nature with a fixed total magnetic moment of −1 μB/f.u.μB/f.u., following the Slater–Pauling rule μt=Zt−18μt=Zt−18, but the absolute values of the local magnetic moments on Zr and Cr atoms increase with increasing lattice constant.