First-principles study on magnetism of different dimensional Ru systems |
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| Authors: | Zhu Qiu-Xiang Pang Hua and Li Fa-Shen |
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| Affiliation: | Key Laboratory for Magnetism and Magnetic Materials of the
Ministry
of Education, Lanzhou University,
Lanzhou 730000, China |
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| 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~\textit{$\mu $}$_{\rm
B}$/atom and 1.130~\textit{$\mu $}$_{\rm 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. |
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| Keywords: | first-principle anisotropy optical properties |
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