Investigation of the structural competing and atomic ordering in Heusler compounds Fe₂NiSi and Ni₂FeSi under strain condition.

ABSTRACT: The structural competing and atomic ordering of the full Heusler compounds Fe₂NiSi and Ni₂FeSi under uniform and tetragonal strains have been systematically studied by the first-principles calculation. Both Fe₂NiSi and Ni₂FeSi have the XA structure in cubic phase and they show metallic band structures and large magnetic moments (greater than 3μ _B ) at equilibrium condition. Tetragonal distortion can further decrease the total energy, leading to the possible phase transformation. Furthermore, different atom reordering behaviours have been observed: for Fe₂NiSi, atoms reorder from cubic XA-type to tetragonal L1₀-type; for Ni₂FeSi, there is only structural transformation without atom reorderi

SUBMITTER: Yang T 

PROVIDER: S-EPMC6774975 | biostudies-literature | 2019 Sep

REPOSITORIES: biostudies-literature