Structural, electronic and magnetic properties of mn2co1-xvxz (Z = ga, al) heusler alloys: An insight from dft study
Abuova F. Inerbaev T. Abuova A. Merali N. Soltanbek N. Kaptagay G. Seredina M. Khovaylo V.
December 2021MDPI
Magnetochemistry
2021#7Issue 12
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 Fm3m), L21b (L21 structure with partial disordering between Co and Mn atoms) and XA (space group F43m) 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.
Compensated ferrimagnetism , DFT , Electronic structure , Heusler alloys , Structural ordering
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Department of Technical Physics, International Department of Nuclear Physics, New Materials and Technologies, L.N.Gumilyov Eurasian National University, Nur-Sultan, 010000, Kazakhstan
Laboratory of Phase Transitions and Diagrams of the Earth’s Matter under High Pressure, Sobolev Institute of Geology and Mineralogy, Novosibirsk, 630058, Russian Federation
Physics Department, Kazakh National Women’s Teacher Training University, Almaty, 050000, Kazakhstan
Department of Functional Nanosystems and High-Temperature Materials, National University of Science and Technology “MISIS”, Moscow, 119049, Russian Federation
Department of Technical Physics
Laboratory of Phase Transitions and Diagrams of the Earth’s Matter under High Pressure
Physics Department
Department of Functional Nanosystems and High-Temperature Materials
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