Structural, electronic, and magnetic properties of Mn
2Co
1-xV
xZ (Z = Ga, Al, x = 0, 0.25, 0.5, 0.75, 1) Heusler alloys were theoretically investigated for the case of
L2
1 (space group
Fmm),
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Structural, electronic, and magnetic properties of Mn
2Co
1-xV
xZ (Z = Ga, Al, x = 0, 0.25, 0.5, 0.75, 1) Heusler alloys were theoretically investigated for the case of
L2
1 (space group
Fmm),
L21b (
L21 structure with partial disordering between Co and Mn atoms) and XA (space group
F3
m) structures. It was found that the XA structure is more stable at low V concentrations, while the
L2
1 structure is energetically favorable at high V concentrations. A transition from
L2
1 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
L2
1 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 Mn
2Co
1-xV
xZ alloy (Z = Ga, Al) at x = 0.5 for XA ordering. In the case of the
L2
1 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.
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