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 3μB) 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 reordering. The total magnetic moments of Fe2NiSi and Ni2FeSi are mainly contributed by Fe atoms, and Si atom can strongly suppress the moments of Fe atoms when it is present in the nearest neighbours of Fe atoms. With the applied strain, the distance between Fe and Si atoms play an important role for the magnetic moment variation of Fe atom. Moreover, the metallic band nature is maintained for Fe2NiSi and Ni2FeSi under both uniform and tetragonal strains. This study provides a detailed theoretical analysis about the full Heusler compounds Fe2NiSi and Ni2FeSi under strain conditions.
Highlights
During last decades, Heusler alloys have received tremendous research interests and become of great importance for the royalsocietypublishing.org/journal/rsos R
We found that Fe atom has much smaller magnetic moment when Si atom is present in its nearest neighbours and vice versa in both Fe2NiSi and Ni2FeSi
We systematically studied the structural configuration of the full Heusler compounds Fe2NiSi and Ni2FeSi by employing the first-principles calculations based on density functional theory, in terms of the structural, electronic and magnetic properties
Summary
Heusler alloys have received tremendous research interests and become of great importance for the royalsocietypublishing.org/journal/rsos R. Development of new functional materials due to their various and special properties, such as half-metallicity 2 [1,2,3,4,5,6,7,8], semi-metallicity [9,10], thermoelectricity [11,12,13,14], spin-gapless semiconductivity [1,15,16,17,18,19,20,21,22], ferromagnetism [23,24,25,26,27,28,29] and topological insulativity [30,31,32] Their applications spread into different fields, mainly including spintronics and magnetoelectronics [33,34,35,36]. Uniform and tetragonal strain conditions have been considered and discussed
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