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The newly developed full-potential linearized augmented plane wave (LAPW) and local orbitals (lo) based on standard APW methods are briefly introduced, and the structure and magnetic properties of R(Fe, Si)12 compounds (R = Y, Nd) are calculated using the method. The distribution of Si at different sites is analyzed based on total energy of one crystal unit with structure having been optimized. The characters of magnetic mo-ments, total density of states (TDOS) and partial density of states (PDOS) for different crystal sites Si occupies are obtained and analyzed. The results show that the total mag-netic moments of RFe10Si2 (R = Y, Nd) are larger than those of RFe10M2 (M = Ti, V, Cr, Mn, Mo and W) and the hybridization mechanism is seen as follows. Si(8j) reduce the mag-netic moments of Fe at three sites, however, Si(8f) mainly reduce the magnetic moments of Fe(8i) and Fe(8j) atoms. The Curie temperature is markedly enhanced by the introduc-tion of Si atoms according to spin fluctuation of DOS at Fermi level.
The newly developed full-potential linearized augmented plane wave (LAPW) and local orbitals (lo) based on standard APW methods are briefly introduced and the structure and magnetic properties of R (Fe, Si) 12 compounds (R = Y, Nd) are calculated using the method. The distribution of Si at different sites is based on total energy of one crystal unit with structure having been optimized. The characters of magnetic mo-ments, total density of states (TDOS) and partial density of states ( PDOS) for different crystal sites Si occupies are obtained and analyzed. The results show that total mag-netic moments of RFe10Si2 (R = Y, Nd) are larger than those of RFe10M2 (M = Ti, V, Cr, Mn, Mo Si (8j) reduce the mag-netic moments of Fe at three sites, however, Si (8f) mainly reduce the magnetic moments of Fe (8i) and Fe (8j) atoms The Curie temperature is markedly enhanced by the introduction of Si atoms according to spin fluctuatio n of DOS at Fermi level.