Ab-initio determined electronic and magnetic properties of half-metallic NiCrSi and NiMnSi Heusler alloys; the role of interfaces and defects

Abstract

Using state-of-the-art first-principles calculations we study the properties of the ferromagnetic Heusler compounds NiYSi where Y stands for V, Cr or Mn. NiCrSi and NiMnSi contrary to NiVSi are half-metallic at their equilibrium lattice constant exhibiting integer values of the total spin magnetic moment and thus we concentrate on these two alloys. The minority-spin gap has the same characteristics as for the well-known NiMnSb alloy being around $\sim$1 eV. Upon tetragonalization the gap is present in the density of states even for expansion or contraction of the out-of-plane lattice parameter by 5%. The Cr-Cr and Mn-Mn interactions make ferromagnetism extremely stable and the Curie temperature exceeds 1000 K for NiMnSi. Surface and interfaces with GaP, ZnS and Si semiconductors are not half-metallic but in the case of NiCrSi the Ni-based contacts present spin-polarization at the Fermi level over 90%. Finally, we show that there are two cases of defects and atomic-swaps. The first-ones which involve the Cr(Mn) and Si atoms induce states at the edges of the gap which persists for a moderate-concentration of defects. Defects involving Ni atoms induce states localized within the gap completely destroying the half-metallicity. Based on single-impurity calculations we associate these states to the symmetry of the crystal.

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Cited by in corpus (5)

• Spintronic properties and stability of the half-Heusler alloys LiMnZ (Z=N, P, Si)
• Half-metallicity versus Symmetry in Pt, Ni and Co-based Half Heusler Alloys: A First-principles Calculation
• Structural and magnetic properties of half-heusler alloys NiCrZ (Z = Si, P, Ge, As, Te): First principle study
• Ab-initio calculation of effective exchange interactions, spin waves, and Curie temperature in L2_1- and L1_2-type local moment ferromagnets
• The fate of half-metallicity near interfaces: the case of NiMnSb/MgO and NiMnSi/MgO