Fe或Cr单原子链填充Cu纳米管的稳定性与磁性

Stability and magnetic properties of Fe or Cr monoatomic chains encapsulated into Cu nanotube

  • 摘要: 基于密度泛函理论框架下的第一性原理计算,系统地研究了过渡金属(TM) Fe或Cr线性单原子链填充(6,6) Cu纳米管(Fe@CuNT或Cr@CuNT)所形成复合结构的稳定性、磁性和电子特性。相对于孤立单原子链的单原子平均结合能,Fe@CuNT和Cr@CuNT复合结构的平均结合能大大增加,表明Cu纳米管的包裹使Fe或Cr单原子链的稳定性显著增强。外部Cu原子与内部TM原子间的化学键表现出非局域金属键特性,Fe@CuNT和Cr@CuNT复合结构的磁基态分别为为铁磁态和反铁磁态。对Fe@CuNT和Cr@CuNT复合结构内部Fe原子和Cr原子的自旋磁矩和轨道磁矩进行了计算。相对于自由单原子链,Fe@CuNT和Cr@CuNT复合结构的磁晶各向异性能显著增强,因此Fe@CuNT和Cr@CuNT复合结构可应用于超高密度磁存储中。Cu纳米管的包裹使Fe@CuNT复合结构的易磁化方向相对于自由Fe单原子链的易磁化方向发生了改变。此外,Fe@CuNT复合结构在费米能级处较高的自旋极化率使其可应用于自旋电子器件中。

     

    Abstract: The stability, magnetic and electronic properties of transition metal (TM) Fe or Cr monoatomic chain encapsulated into (6, 6) Cu nanotube (Fe@CuNT or Cr@CuNT) were systematically investigated by the first-principles calculations based on density-functional theory. The results indicate that the binding energies per TM atom of the Fe@CuNT and Cr@CuNT hybrid structures are remarkably higher than those of corresponding freestanding TM chains, indicating the TM chains are significantly stabilized by the Cu nanotube coating. The formed bonds between outer Cu and inner TM atoms show metallic bonding character. The magnetic ground states of Fe@CuNT and Cr@CuNT hybrid structures are ferromagnetic and antiferromagnetic states, respectively. The spin and orbital magnetic moments of inner Fe and Cr atoms of Fe@CuNT and Cr@CuNT hybrid structures were calculated. The magnetocrystalline anisotropy energies (MAE) of Fe@CuNT and Cr@CuNT hybrid structures are all significantly enhanced compared to those of corresponding freestanding TM chains, suggesting that Fe@CuNT and Cr@CuNT hybrid structures can be used in ultrahigh density magnetic storage. Furthermore, the easy magnetization direction switches from that along the chain direction in freestanding Fe chain to that perpendicular to the chain direction in Fe@CuNT hybrid structure. The large spin polarization at the Fermi level also makes the Fe@CuNT hybrid structure interesting as a potential candidate for spin-dependent transport applications.

     

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