We have explored the magnetic properties of Nitrogen doped cubic MgO using the full potential linearized augmented plane wave (FP-LAPW) method. The unit cell has 128 atoms, and two Nitrogen atoms are placed in the pos...We have explored the magnetic properties of Nitrogen doped cubic MgO using the full potential linearized augmented plane wave (FP-LAPW) method. The unit cell has 128 atoms, and two Nitrogen atoms are placed in the positions of oxygen sites. This corresponds to 3.125% doping concentration. Our calculations predict that the ferromagnetic state, with a magnetic moment of about 1.0 μB per Nitrogen-dopant, is more favorable in energy than the nonmagnetic state, and the ferromagnetic correlations are influenced by the impurity bound state. The magnetic moment mainly arises from p orbital of Nitrogen which substitutes the Oxygen atom, with a little contribution from the Oxygen atoms surrounding Nitrogen atom. The resulting band structure and densities of states agree well with the recent theoretical works. The ferromagnetic ordering temperatures obtained from DFT simulations have been given in detail. Our results show that the pressure enhances the temperature in MgO:N.展开更多
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 compound...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.展开更多
文摘We have explored the magnetic properties of Nitrogen doped cubic MgO using the full potential linearized augmented plane wave (FP-LAPW) method. The unit cell has 128 atoms, and two Nitrogen atoms are placed in the positions of oxygen sites. This corresponds to 3.125% doping concentration. Our calculations predict that the ferromagnetic state, with a magnetic moment of about 1.0 μB per Nitrogen-dopant, is more favorable in energy than the nonmagnetic state, and the ferromagnetic correlations are influenced by the impurity bound state. The magnetic moment mainly arises from p orbital of Nitrogen which substitutes the Oxygen atom, with a little contribution from the Oxygen atoms surrounding Nitrogen atom. The resulting band structure and densities of states agree well with the recent theoretical works. The ferromagnetic ordering temperatures obtained from DFT simulations have been given in detail. Our results show that the pressure enhances the temperature in MgO:N.
文摘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.
