Theoretical Study of the Magnetic Properties of the SmFe_12−xMo_x (x = 1,2) and SmFe₁₀Mo₂H Compounds

We present theoretical investigations examining the electronic and magnetic properties of the SmFe_12-xMo_x (x = 1,2) and SmFe₁₀Mo₂H compounds, including magneto-crystalline anisotropy, magnetic moments, exchange-coupling parameters, and Curie temperatures. The spin-polarized fully relativistic Korringa–Kohn–Rostoker (SPR-KKR) band structure method has been employed, using the coherent potential approximation (CPA) to deal with substitutional disorder. Hubbard-U correction was applied to the local spin density approximation (LSDA+U) in order to account for the significant correlation effects arising from the 4f electronic states of Sm. According to our calculations, the total magnetic moments increases with H addition, in agreement with experimental data. Adding one H atom in the near-neighbor environment of the Fe 8j site reduces the magnetic moments of Fe 8j and enhances the magnetic moment of Fe 8f. For every investigated alloy, the site-resolved spin magnetic moments of Fe on the 8i, 8j, and 8f sites exhibit the same magnitude sequence, with $m_s^{Fe}$ (8i) > $m_s^{Fe}$ (8j) > $m_s^{Fe}$ (8f). While the addition of H has a positive impact on magneto-crystalline anisotropy energy (MAE), the increase in Mo concentration is detrimental to MAE. The computed exchange-coupling parameters reveal the highest values between the closest Fe 8i spins, followed by Fe 8i and Fe 8j spins, for all investigated alloys. The Curie temperature of the alloys under investigation is increased by decreasing the Mo concentration or by H addition, which is qualitatively consistent with experimental findings.