Electronic and Magnetic Properties of ThCo4B |
| A. Szajek
Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland |
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| Received: 9 07 2007; |
| ThCo4B compound crystallizes in the hexagonal CeCo4B 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 μB/atom) are formed on Th and B atoms, antiparallel to the moments on Co atoms equal to 1.55 and 0.43 μB/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. |
| DOI: 10.12693/APhysPolA.113.283 PACS numbers: 71.20.-b, 75.20.Hr |