Abstract In this paper, we present first principles calculations based on the spin-polarized generalized gradient approximation with on-site Coulomb repulsion term (SGGA + U), to explore the electronic and magnetic properties of the novel planar metal-organic networks TM-Pc and TM-TCNB (where TM means a transition metal of the 3d series: Ti, V, Cr, …, or Zn, Pc - Phthalocyanine, and TCNB - Tetracyanobenzene) as free-standing sheets. This work is an extension of two earlier research works dealing with the Mn (Mabrouk et al., 2015) and Fe (Mabrouk et al., 2017) cases. Our theoretical investigations demonstrate that TM-Pc are more stable than TM-TCNB. Our results unveil that all the TM-Pc frameworks have an insulating behavior with the exception of Mn-Pc which is half-metallic and favor antiferromagnetic order in the case of our magnetic systems except for V-Pc which is ferromagnetic. In contrast, the TM-TCNB networks are metallic at least in one spin direction and exhibit long-range ferromagnetic coupling in case for magnetic structures, which represent ideal candidates and an interesting prospect of unprecedented applications in spintronics. In addition, these results may shed light to achieve a new pathway on further experimental research in molecular spintronics.

中文翻译：

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铁磁和导电金属有机网络的可能性

摘要 在本文中，我们提出了基于自旋极化广义梯度近似和现场库仑排斥项 (SGGA + U) 的第一性原理计算，以探索新型平面金属有机网络 TM-Pc 的电子和磁性和 TM-TCNB（其中 TM 表示 3d 系列的过渡金属：Ti、V、Cr、……或 Zn、Pc - 酞菁和 TCNB - 四氰基苯）作为自支撑板。这项工作是对 Mn (Mabrouk et al., 2015) 和 Fe (Mabrouk et al., 2017) 案例的两项早期研究工作的延伸。我们的理论研究表明 TM-Pc 比 TM-TCNB 更稳定。我们的结果表明，除了铁磁性的 V-Pc 之外，所有 TM-Pc 框架都具有绝缘行为，除了 Mn-Pc 是半金属的，并且在我们的磁性系统的情况下有利于反铁磁有序。相比之下，TM-TCNB 网络至少在一个自旋方向上是金属的，并且在磁性结构的情况下表现出长程铁磁耦合，这代表了理想的候选者和自旋电子学中前所未有的应用前景。此外，这些结果可能为分子自旋电子学的进一步实验研究开辟一条新途径。这代表了理想的候选者和自旋电子学中前所未有的应用的有趣前景。此外，这些结果可能为分子自旋电子学的进一步实验研究开辟一条新途径。这代表了理想的候选者和自旋电子学中前所未有的应用的有趣前景。此外，这些结果可能为分子自旋电子学的进一步实验研究开辟一条新途径。