中国物理B ›› 2009, Vol. 18 ›› Issue (7): 2953-2960.doi: 10.1088/1674-1056/18/7/056

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First-principles study on magnetism of different dimensional Ru systems

朱秋香, 庞华, 李发伸   

  1. Key Laboratory for Magnetism and Magnetic Materials of the Ministry of Education, Lanzhou University, Lanzhou 730000, China
  • 收稿日期:2008-10-21 修回日期:2008-11-24 出版日期:2009-07-20 发布日期:2009-07-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos 90505007 and 10774061).

First-principles study on magnetism of different dimensional Ru systems

Zhu Qiu-Xiang(朱秋香), Pang Hua(庞华)†, and Li Fa-Shen(李发伸)   

  1. Key Laboratory for Magnetism and Magnetic Materials of the Ministry of Education, Lanzhou University, Lanzhou 730000, China
  • Received:2008-10-21 Revised:2008-11-24 Online:2009-07-20 Published:2009-07-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos 90505007 and 10774061).

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摘要： The magnetism, the magnetocrystalline anisotropy and the optical properties of the monolayer and atomic chain of 4d transition-metal Ru are investigated by using the full-potential linearized-augmented-plane-wave method in a generalized gradient approximation. The magnetic moments are 1.039~μ _B/atom and 1.130~μB/atom for the monolayer and atomic chain, respectively. Both systems have large magnetocrystalline anisotropy energy (MAE). The magnetic easy axis is normal to the monolayer and perpendicular to the chain axis in the atomic chain. The optical properties of the two low-dimensional Ru systems are investigated by calculating the complex optical conductivity tensor. Both systems exhibit anisotropy in photoconductivity, especially for the atomic chain. The physical origins of MAE and photoconductivity are studied based on electronic structures. It is found that the changes in crystal field caused by different symmetry-breaking mechanisms in the two low-dimensional Ru systems result in MAE through spin--orbit coupling, while the anisotropy in photoconductivity mainly comes from the crystallographic anisotropy.

Abstract: The magnetism, the magnetocrystalline anisotropy and the optical properties of the monolayer and atomic chain of 4d transition-metal Ru are investigated by using the full-potential linearized-augmented-plane-wave method in a generalized gradient approximation. The magnetic moments are 1.039 $\mu$B/atom and 1.130 $\mu$B/atom for the monolayer and atomic chain, respectively. Both systems have large magnetocrystalline anisotropy energy (MAE). The magnetic easy axis is normal to the monolayer and perpendicular to the chain axis in the atomic chain. The optical properties of the two low-dimensional Ru systems are investigated by calculating the complex optical conductivity tensor. Both systems exhibit anisotropy in photoconductivity, especially for the atomic chain. The physical origins of MAE and photoconductivity are studied based on electronic structures. It is found that the changes in crystal field caused by different symmetry-breaking mechanisms in the two low-dimensional Ru systems result in MAE through spin--orbit coupling, while the anisotropy in photoconductivity mainly comes from the crystallographic anisotropy.

Key words: first-principle, anisotropy, optical properties

中图分类号:  (Magnetic anisotropy)

  • 75.30.Gw
75.30.Cr (Saturation moments and magnetic susceptibilities) 72.40.+w (Photoconduction and photovoltaic effects) 78.20.Ci (Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity)) 71.15.Ap (Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)) 75.70.Ak (Magnetic properties of monolayers and thin films)