Electronic structure and magnetism of R(Fe,Si)12 (R = Y, Nd) |
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| Authors: | Sun Guang&#;ai Chen Bo Du Honglin Fan Zhijian Gao Tao and Qi Xinhua |
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| Institution: | (1) Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang, 621900, China;(2) Department of physics, Peking university, Beijing, 100871, China;(3) Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, China |
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| Abstract: | 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 moments, 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 magnetic moments of RFe10Si2 (R = Y, Nd) are larger than those of RFe10
M
2 (M = Ti, V, Cr, Mn, Mo and W) and the hybridization mechanism is seen as follows. Si(8j) reduce the magnetic 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 fluctuation of DOS at Fermi level. |
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| Keywords: | (L)APW+lo method R(Fe Si)12(R = Y Nd) magnetic moment Density of state |
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