We theoretically investigate the electronic and magnetic structure of Fe 2 Hf. The density functional theory calculations are shown to produce the negative, easy-plane, magnetic anisotropy in the hexagonal Fe 2 Hf. Antimony substitution suppresses the planar magnetization direction and favors the uniaxial magnetic anisotropy, in agreement with experimental observations. Our study suggests the possibility of the chemical control of the magnetic anisotropy in Fe 2 Hf by Sb substitution, and illustrates the potential of (Fe,Sb) 2 + x Hf 1 − x Laves phase alloys for the permanent magnet applications.

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We investigate the electronic structure of a cobalt atom in a copper host using the density functional theory and the exact diagonalization of an Anderson impurity model. The spectral functions and spin moments at the impurity are calculated and are found to be close the ones calculated by DFT+QMC [1].