Abstract
Structural, electronic, and magnetic properties of Mn2Co1-xVxZ (Z = Ga, Al, x = 0, 0.25, 0.5, 0.75, 1) Heusler alloys were theoretically investigated for the case of L21 (space group Fm3¯m), L21b (L21 structure with partial disordering between Co and Mn atoms) and XA (space group F4¯3m) structures. It was found that the XA structure is more stable at low V concentrations, while the L21 structure is energetically favorable at high V concentrations. A transition from L21 to XA ordering occurs near x = 0.5, which qualitatively agrees with the experimental results. Comparison of the energies of the L21b and XA structures leads to the fact that the phase transition between these structures occurs at x = 0.25, which is in excellent agreement with the experimental data. The lattice parameters linearly change as x grows. For the L21 structure, a slight decrease in the lattice constant a was observed, while for the XA structure, an increase in a was found. The experimentally observed nonlinear behavior of the lattice parameters with a change in the V content is most likely a manifestation of the presence of a mixture of phases. Almost complete compensation of the magnetic moment was achieved for the Mn2Co1-xVxZ alloy (Z = Ga, Al) at x = 0.5 for XA ordering. In the case of the L21 ordering, it is necessary to consider a partial disorder of atoms in the Mn and Co sublattices in order to achieve compensation of the magnetic moment.
Highlights
In recent years, Heusler alloys have been studied extensively because of their diverse magnetic phenomena [1]
One of the essential applications of Mn-based Heusler alloys is their use in the field of spintronics—the field of electronics where the transfer of energy and information is carried out not by an electric current but by a current of spins
It was found that alloys with a high V concentration have the L21 structure
Summary
Heusler alloys have been studied extensively because of their diverse magnetic phenomena [1]. One of the essential applications of Mn-based Heusler alloys is their use in the field of spintronics—the field of electronics where the transfer of energy and information is carried out not by an electric current but by a current of spins. It has been reported that quite a few Mn-based Heusler alloys are half-metals or spin-gapless semiconductors (SGS) [2,3,4,5,6]. These properties allow us to consider them as materials for magnetic sensors or non-volatile random-access memory devices [7]. Their use in devices significantly reduces the energy loss [8].
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