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First-principles study of magnetic and spin-dependent transport properties of Mn2VZ (Z = Al, Ga) with negative spin polarization using a disordered local moment approach at finite temperatures

Shogo Yamashita*, Esita Pandey, Gerhard H. Fecher, and Claudia Felser

Atsufumi Hirohata

  • *Contact author: shogo.yamashita@cpfs.mpg.de
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Phys. Rev. Materials 10, 064401 – Published 1 June, 2026

DOI: https://doi.org/10.1103/4pf9-fz9w

Abstract

First-principles studies were performed on two Mn-based ferrimagnetic Heusler compounds with L21 and B2 structures, that is, Mn2VZ (Z=Al or Ga). The aim was to investigate their magnetic properties, electronic structures, and spin-resolved longitudinal conductivity at both zero and elevated temperatures. Density functional theory and functional integral theory were used. This approach incorporates transverse spin fluctuations through a disordered local moment method and the coherent potential approximation. In most cases, the calculated theoretical Curie temperatures were lower than the experimental values. Alloys with a B2 structure exhibit higher Curie temperatures compared to compounds with an L21 structure. Calculations of the temperature dependence of the density of states (DOS) indicate that the half-metallic electronic structure collapses due to self-energy effects that reflect spin disorder at nonzero temperature. In other words, transverse spin fluctuations are renormalized in the electronic structure. However, the spin-resolved longitudinal conductivities demonstrated an improved spin polarization, particularly for Mn2VGa with an L21 structure. The competition between the half-metal-to-normal-metal transitions, which are caused by a modification of the DOS, and scattering coming from spin-disorder explains this behavior of conductivities. Both of these effects are induced by transverse spin fluctuations. Additionally, the results show that the spin polarizations defined in terms of the conductivities and of the DOS do not follow the same trends at T>0. Their temperature dependencies are not the same, particularly for the L21 structures, although they are related to each other. Finally, the total energy landscape of the paramagnetic state was calculated using the fixed spin moment method to investigate the strength of the longitudinal spin fluctuations. These results suggest that the alloys may exhibit strong longitudinal spin fluctuations.

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Phys. Rev. Materials 10, 064401– Published 1 June, 2026
  • Received 20 December 2025
  • Revised 27 March 2026
  • Accepted 30 April 2026
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