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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。
Based on the first-principles calculations under the framework of density functional theory, the formation of Fe @ CuNT or Cr @ CuNT filled with transition metal (TM) Fe or Cr linear monatomic chain (6,6) Cu nanotubes Composite structure stability, magnetic and electronic properties. The average binding energies of the Fe @ CuNT and Cr @ CuNT composite structures increase greatly relative to the average single-atom binding energy of the isolated single-atom chains, indicating that the stability of the Fe or Cr single-atom chain is significantly enhanced by the encapsulation of the Cu nanotubes. The chemical bonds between the external Cu atoms and the internal TM atoms show non-local metal-bonding properties. The magnetic ground states of the Fe @ CuNT and Cr @ CuNT composites are ferromagnetic and antiferromagnetic, respectively. The spin moments and orbital moments of Fe atoms and Cr atoms in Fe @ CuNT and Cr @ CuNT composites were calculated. The magnetocrystalline anisotropy of the Fe @ CuNT and Cr @ CuNT composites can be significantly enhanced relative to the free single-atom chains, so the Fe @ CuNT and Cr @ CuNT composites can be used in ultra-high density magnetic storage. The Cu nanotube encapsulation changed the easy magnetization direction of the Fe @ CuNT composite structure relative to the easy magnetization direction of the free Fe monoatomic chains. In addition, the higher spin polarization of Fe @ CuNT composites at the Fermi level makes them suitable for spintronic applications.