Electronic Structure and Magnetocrystalline Anisotropy Energy of MnAl

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The spin-polarized band calculations including spin-orbit interaction for τ-phase (L10) MnAl have been performed with LMTO-ASA method in the frame of LSD. It has been predicted that the MnAl has a magnetic moment of 2.4 μB with a help of the tetragonal distortion from cubic B2 to Ll0 structure. The magnetocrystalline anisotropy energy (MAE) is obtained as (0.26±0.01) meV/f.u. This leads to 1.5 x 106 J/m3 for magnetic anisotropy constant which is comparable to the measured value - 106 J/m3. The dependence of the MAE on axial ratio c/a also reflects the influence of the tetragonal distortion, that is, the MAE shows drastic change from negative to positive at the vicinity of c/a=0.7071 which corresponds to cubic B2 lattice. For larger value of c/a MAE decreases with increasing c/a and goes into negative again for c/a > 1.2.

Original languageEnglish
Pages (from-to)1422-1428
Number of pages7
Journaljournal of the physical society of japan
Issue number4
Publication statusPublished - 1994 Jan 1
Externally publishedYes


  • LSD functional approximation
  • MnAl
  • electronic structure
  • magnetic moment
  • magnetocrystalline anisotropy energy
  • the LMTO method

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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