In this study, we report the electronic structure properties of SmFe2 and HoCo2 binary Laves phase compounds using the density functional theory (DFT) method. We treated the exchange correlation potential with generalized gradient approximation (GGA); in addition, GGA+U (U: Hubbard correction) calculations were applied to describe the correlation effects. At the equilibrium state, the lattice parameter [Formula: see text] is found in favorable agreement with the available data. We also treated the magnetic properties of SmFe2 and HoCo2, respectively; it is shown that the magnetic moment values of Sm and Ho atoms are larger than those of Fe and Ho elements. We note that the GGA with Hubbard correction (U) provides the best description of our systems. We also illustrated the band structures and total and partial densities of states (DOS) of the rare earth-4f (Sm and Ho) and transition metals-3d (Fe and Co) orbitals. For both approximations used, the SmFe2 and HoCo2 binary compounds have a metallic character at the Fermi level. This investigation shows the importance of the treatment of correlated electrons for a clear and accurate description of these binary compounds of the Laves phases family.

中文翻译：

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SmFe2和HoCo2二元立方C15-Laves相的电子结构和磁性的DFT研究

在这项研究中，我们报告了 SmFe 的电子结构特性2和 HoCo2使用密度泛函理论 (DFT) 方法的二元 Laves 相化合物。我们用广义梯度近似（GGA）处理交换相关势；此外，应用 GGA+U（U：Hubbard 校正）计算来描述相关效应。在平衡状态下，晶格参数 [公式：见正文] 与现有数据非常吻合。我们还处理了 SmFe 的磁性2和 HoCo2， 分别; 结果表明，Sm 和 Ho 原子的磁矩值大于 Fe 和 Ho 元素的磁矩值。我们注意到带有 Hubbard 校正 (U) 的 GGA 提供了对我们系统的最佳描述。我们还说明了稀土-4f (Sm 和 Ho) 和过渡金属-3d (Fe 和 Co) 轨道的能带结构以及总态密度和部分态密度 (DOS)。对于使用的两种近似值，SmFe2和 HoCo2二元化合物在费米能级上具有金属特性。这项研究显示了处理相关电子对于清晰准确地描述这些 Laves 相族的二元化合物的重要性。