中国物理B ›› 2005, Vol. 14 ›› Issue (10): 2106-2109.doi: 10.1088/1009-1963/14/10/030

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Magnetism of Zr atomic wires

朱志立, 王建涛, 贾金锋, 薛其坤, 王鼎盛   

  1. State Key Laboratory for Surface Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100080, China
  • 收稿日期:2005-03-22 修回日期:2005-06-20 出版日期:2005-10-20 发布日期:2005-10-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No 10234010).

Magnetism of Zr atomic wires

Zhu Zhi-Li (朱志立), Wang Jian-Tao (王建涛), Jia Jin-Feng (贾金锋), Xue Qi-Kun (薛其坤), Wang Ding-Sheng (王鼎盛)   

  1. State Key Laboratory for Surface Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100080, China
  • Received:2005-03-22 Revised:2005-06-20 Online:2005-10-20 Published:2005-10-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No 10234010).

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摘要： By using the full-potential linearized augmented plane wave method to perform ab initio total energy calculations, we have explored magnetic ordering in one-dimensional Zr wires. The result shows that Zr can form linear, or dimerized, or zigzag wires, and the magnetic properties strongly depend on their geometric structures.The linear and zigzag wires exhibit ferromagnetic ground states at the equilibrium bonding distance, while the dimerized wire, despite its higher stability than that of the linear one,exhibits nonmagnetic ground states. The most stable geometry is shown to be the zigzag wire with a magnetic moment of 0.26 \mu _B per atom.

关键词: magnetism, Zr atomic wire, ab initio calculations

Abstract: By using the full-potential linearized augmented plane wave method to perform ab initio total energy calculations, we have explored magnetic ordering in one-dimensional Zr wires. The result shows that Zr can form linear, or dimerized, or zigzag wires, and the magnetic properties strongly depend on their geometric structures.The linear and zigzag wires exhibit ferromagnetic ground states at the equilibrium bonding distance, while the dimerized wire, despite its higher stability than that of the linear one,exhibits nonmagnetic ground states. The most stable geometry is shown to be the zigzag wire with a magnetic moment of 0.26 $\mu_{\rm B}$ per atom.

Key words: magnetism, Zr atomic wire, ab initio calculations

中图分类号: 

  • 75.75.+a
71.15.Ap (Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)) 73.20.At (Surface states, band structure, electron density of states) 73.22.-f (Electronic structure of nanoscale materials and related systems)