Presence of atomic disorder and its effect on magnetic and electronic properties of NiCrGa half Heusler alloy

In this work, polycrystalline NiCrGa half Heusler alloy, which is predicted to be half-metallic ferromagnet from first principles calculations, has been synthesized by arc meting technique and its structural, magnetic as well as the electronic properties have been studied. The measured x-ray diffraction (XRD) pattern shows the signature of a disordered structure. From the magnetization measurements, there is no evidence of ferromagnetic ordering observed in this system down to the lowest temperature studied. Instead, the system shows the signature of an antiferromagnetic ordering at very low temperature. The experimentally observed structural and magnetic properties are found to be significantly different from the theoretically predicted properties of the ordered cubic C1b structure. To probe the possible disorder present in the system and its effect on the magnetic properties, we have carried out first principles calculations using the spin-polarized-relativistic Korringa-Kohn-Rostoker method (SPR-KKR). Using a combination of XRD, photoelectron spectroscopy, magnetization measurements and first principles calculations, we conclude that NiCrGa has significant amount of atomic disorder. Although, the ordered structure is energetically more stable than the disordered structures, we find that after synthesis, the system tends to stabilize in a disordered structure. With this atomic disorder present in the sample, the ferromagnetic ordering is disturbed and the calculated spin polarization is consequently reduced.