Magnetic properties

In case of magnetic materials, density functional theory (DFT) calculations can be performed to evaluate atomic magnetic moments and ground-state magnetic configuration (i.e. ferromagnetic, antiferromagnetic, various non-collinear i.e. canted ferromagnetic, spin-spirals, etc). By mapping DFT total energies on model Hamiltonians including different terms (i.e. symmetric and antisymmetric exchange, Zeeman, biquadratic exchange, anisotropy, etc), one can estimate first-principles exchange coupling constants, anisotropy values, Dzyaloshinskii-Moriya vectors etc. Curie or Neel temperatures can also be addressed based on either mean-field approximation or Montecarlo approaches.

SPIN DENSITY PLOT: Spin-density isosurface in E-type HoMnO3 perovskite. Blue (red) colors denote positive (negative) spin density.

SPIN DENSITY PLOT: Spin-density isosurface in E-type HoMnO3 perovskite. Blue (red) colors denote positive (negative) spin density.

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