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2008 | 113 | 1 | 283-286
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Electronic and Magnetic Properties of ThCo_4B

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ThCo_4B compound crystallizes in the hexagonal CeCo_4B type structure. The electronic structure is calculated based on full-potential local-orbital full-relativistic method. The ab initio calculations showed that small magnetic moments (≈0.1 μ_B/atom) are formed on Th and B atoms, antiparallel to the moments on Co atoms equal to 1.55 and 0.43 μ_B/atom for Co(2c) and Co(6i), respectively. The densities of states at the Fermi level are equal to 1.3 and 5.4 states/(eV spin f.u.) for spin up and down, respectively. These values are predominated by Co(3d) electrons.
  • Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland
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