First-principles study on magnetism of different dimensional Ru systems |
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| Authors: | Zhu Qiu-Xiang Pang Hua 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 opticalproperties of the monolayer and atomic chain of 4d transition-metal Ruare investigated by using the full-potentiallinearized-augmented-plane-wave method in a generalized gradientapproximation. The magnetic moments are 1.039~textit{$mu $}$_{rmB}$/atom and 1.130~textit{$mu $}$_{rm B}$/atom for the monolayer andatomic chain, respectively. Both systems have largemagnetocrystalline anisotropy energy (MAE). The magnetic easy axisis normal to the monolayer and perpendicular to the chain axis inthe atomic chain. The optical properties of the two low-dimensionalRu systems are investigated by calculating the complex opticalconductivity tensor. Both systems exhibit anisotropy inphotoconductivity, especially for the atomic chain. The physicalorigins of MAE and photoconductivity are studied based on electronicstructures. It is found that the changes in crystal field caused bydifferent symmetry-breaking mechanisms in the two low-dimensional Rusystems result in MAE through spin--orbit coupling, while theanisotropy in photoconductivity mainly comes from thecrystallographic anisotropy. |
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| Keywords: | first-principle anisotropy optical properties |
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