Fig. 2: Variation of magnetic energy (in meV/f.u.) calculated in DFT+U as a function of spin-axis rotation in RCo5 with R = Gd, Tb, Dy, Ho, Er, Tm, Yb, Sm, and Nd. | npj Computational Materials

Fig. 2: Variation of magnetic energy (in meV/f.u.) calculated in DFT+U as a function of spin-axis rotation in RCo5 with R = Gd, Tb, Dy, Ho, Er, Tm, Yb, Sm, and Nd.

From: Importance of enforcing Hund’s rules in density functional theory calculations of rare earth magnetocrystalline anisotropy

Fig. 2

The spin direction is characterized by the polar angle θ and the azimuthal angle ϕ. The lattice vector c ([0 0 1]) direction is along the \(\hat{z}\) direction and is denoted by θ = 0°, while the lattice vector a ([1 0 0]) direction is denoted by θ = 90° and ϕ = − 30°. The calculations are performed in DFT+U with U = 10 eV on the 4f states of all R elements to satisfy Hund’s rules. For all the depicted compounds, the calculated easy directions are consistent with experimental observations.

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