Abstract The selection of a material of a particular application in spintronics requires that criteria of half-metallic should be fulfilled. The stability with adequate cohesive energy of the systems plays an important role. Apart from stability, magnetic moment must be adequate to store the information along with the appropriate presence of conducting channels at Fermi energy to conduct. Recently we have established a bridge between the results obtained by density functional theory (DFT) with those from mean field theory in the case of monatomic chains of 3-d series of periodic table. We have found that in the systems with less than half filled band, the up spin channel contributes for conduction and in case of more than half filled band the down spin channel contributes in conduction, while other channel is responsible for maintaining the magnetic state. It has been observed that both the conditions of stabilized magnetic state and conduction are required for a good spintronic material. Therefore in case of available systems, the materials with more than half filled would be better from application point of view.Therefore, we have extended our previous study to 4-d and 5-d series of periodic table for systems with more than half filled band only i.e. 4-d elements (Ru, Rh, Pd) and 5-d elements (Os, Ir, Pt) in 1 dimension (1D: monatomic chain), 2 dimension (2D: monolayer) and 3 dimension (3D: bulk) in addition to 3-d elements (Fe, Co, Ni). The study establishes a fact that as magnetization changes, for more than half filled band, the bandwidth or conduction also changes in such a way that bandwidth of up spin decreases and for down spin increases. The study also verifies that, in these systems, the onset of magnetism as well as enhancement of magnetic moment in low dimensions are driven by the combined role of band splitting and band-narrowing/broadening of the individual spin bands.

中文翻译：

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自旋电子材料的选择标准：自旋相关带宽变窄/变宽的作用

摘要 在自旋电子学中选择特定应用的材料需要满足半金属标准。系统具有足够的内聚能的稳定性起着重要作用。除了稳定性之外，磁矩必须足以存储信息以及在费米能量下适当存在传导通道以进行传导。最近，我们在 3-d 系列元素周期表的单原子链的情况下，在密度泛函理论 (DFT) 获得的结果与平均场理论的结果之间建立了一座桥梁。我们发现在小于半满带的系统中，上自旋通道有助于传导，而在半满带以上的情况下，下自旋通道有助于传导，而其他通道则负责维持磁态。已经观察到，良好的自旋电子材料需要稳定的磁态和传导条件。因此，在可用系统的情况下，从应用的角度来看，填充超过一半的材料会更好。 因此，我们将之前的研究扩展到 4-d 和 5-d 系列元素周期表，用于超过一半填充的系统仅带即 4-d 元素（Ru、Rh、Pd）和 5-d 元素（Os、Ir、Pt）在 1 维（1D：单原子链）、2 维（2D：单层）和 3 维（3D：块状） ) 除了 3-d 元素 (Fe, Co, Ni)。该研究确立了一个事实，即随着磁化强度的变化，对于超过一半的填充带，带宽或传导也以这样的方式变化，即向上旋转的带宽减少而向下旋转的带宽增加。该研究还证实，在这些系统中，磁性的开始以及低维磁矩的增强是由单个自旋带的能带分裂和能带变窄/加宽的共同作用驱动的。