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Investigations of the stability, electronic and magnetic structures in the Zr2Ni-based Heusler compounds: First principles study

Analysis of stability, electronic and magnetic properties of Heusler alloys Zr2NiZ (Z = Al, Ga, In, B) based on Hg2CuTi type-structures were examined by using first principles calculations (DFT) with full-potential linearized augmented plane-wave method (FP-LAPW). All compounds demonstrate a stable ferromagnetic phase (FM) with half metallic (HM) properties. The energy band gaps (Eg) in spin-minority Fermi energy (Ef) were found to be 0.33 eV, 0.38 eV, 0.54 eV and 0.62 eV, for Zr2NiZ (Z = Al, Ga, In, B) respectively, with spin polarization (SP) of 100%. The calculation of the magnetic moment of these compounds were found to be equal to integer value 3 μB/f.u., which means the compounds obeyed the Slater–Pauling rule(S-P) of Mt = Zt–18. These compounds presented HM properties with full SP over a wide domain lattice constant values. These properties indicate their importance in spintronic applications.

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