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首页> 外文期刊>Nanotechnology >The interplay of structure and spin-orbit strength in the magnetism of metal-benzene sandwiches: from single molecules to infinite wires
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The interplay of structure and spin-orbit strength in the magnetism of metal-benzene sandwiches: from single molecules to infinite wires

机译：金属-苯夹心结构的磁性与结构和自旋轨道强度之间的相互作用：从单分子到无限导线

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摘要

Based on first-principles density functional theory calculations, we explore the electronic and magnetic properties of experimentally producible sandwiches and infinite wires made of repeating benzene molecules and transition-metal atoms of V, Nb, and Ta. We describe the bonding mechanism in the molecules and in particular concentrate on the origin of magnetism in these structures. We find that all the considered systems have sizable magnetic moments and ferromagnetic spin ordering, with the single exception of the V_3Bz_4 molecule. By including the spin-orbit coupling into our calculations we determine the easy and hard axes of the magnetic moment, the strength of the uniaxial magnetic anisotropy energy (MAE), relevant for the thermal stability of magnetic orientation, and the change of the electronic structure with respect to the direction of the magnetic moment, important for spin-transport properties. While for the V-based compounds the values of the MAE are only of the order of 0.05-0.5 meV per metal atom, increasing the spin-orbit strength by substituting V with heavier Nb and Ta allows one to achieve an increase in anisotropy values by one to two orders of magnitude. The rigid stability of magnetism in these compounds together with the strong ferromagnetic ordering makes them attractive candidates for spin-polarized transport applications. For a Nb-benzene infinite wire the occurrence of ballistic anisotropic magnetoresistance is demonstrated.
机译：基于第一性原理密度泛函理论计算，我们探索了由实验性生产的三明治和无限导线的电子和磁性，这些三明治是由重复的苯分子和V，Nb和Ta的过渡金属原子制成的。我们描述了分子中的键合机理，特别是集中在这些结构中的磁性起源上。我们发现，所有考虑的系统都具有相当大的磁矩和铁磁自旋有序，只有V_3Bz_4分子例外。通过将自旋轨道耦合包括在我们的计算中，我们可以确定磁矩的易轴和硬轴，单轴磁各向异性能量（MAE）的强度，与磁取向的热稳定性有关以及电子结构的变化关于磁矩的方向，对于自旋传输特性很重要。虽然对于基于V的化合物，每个金属原子的MAE值仅为0.05-0.5 meV左右，但通过用更重的Nb和Ta替代V来增加自旋轨道强度，则可以使各向异性值增加25％。一到两个数量级。这些化合物中磁性的刚性稳定性以及强铁磁有序性使其成为自旋极化传输应用的诱人候选者。对于Nb-苯无限导线，已证明存在弹道各向异性磁阻。

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