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Calculated magnetic moments and electronic structures of the compounds

The compounds of the R n+1Co3n+ 5B2n family crystallize in a hexagonal structure with the P6/mmm space group. Ab initio spin-polarized band structure calculations have been performed based on the tightbinding linear muffin-tin orbitals method (TB LMTO) for the following five representatives: RCo5, RCo4B, R3Co11B4, R2Co7B3, and RCo3B2, where R = Gd or Tb. The cobalt atoms in these compounds occupy distinct sites having different types and numbers of neighbouring atoms, and as a consequence their magnetic moments are different. The calculated values are compared with bulk measurements.