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- W2017306065 abstract "The half-metallicity and the magnetism of the $mathrm{Co}{mathrm{S}}_{2}(001)$ surface are investigated by means of the all-electron full-potential linearized augmented plane wave method within the generalized gradient approximation. All three types of terminations were considered for the $mathrm{Co}{mathrm{S}}_{2}(001)$ surface: the Co-Term (Co terminated), the 2S-Term (removing the surface Co layer from the Co-Term), and the 1S-Term (removing the surface S layer from the 2S-Term). It is found that the half-metallicity and magnetism at the surface are closely related to the sulfur-sulfur (S-S) dimerization. The S-S dimer remains for the surface of 1S-Term and the surface retains the half-metallicity. However, the S-S dimers for the surfaces of the 2S-Term and the Co-Term are broken and the surfaces lose half-metallicity. The magnetic moments of the Co atoms at the surface of Co-Term and the subsurface of the 1S-Term are enhanced to 1.26 and $1.00phantom{rule{0.3em}{0ex}}{ensuremath{mu}}_{mathrm{B}}$, while those of the inner $(Tensuremath{-}3)$ and $(Tensuremath{-}2)$ layers, i.e., the fourth and the third layers for the Co-Term, and 2S-Term are considerably reduced to 0.49 and $0.22phantom{rule{0.3em}{0ex}}{ensuremath{mu}}_{mathrm{B}}$, respectively." @default.
- W2017306065 created "2016-06-24" @default.
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- W2017306065 date "2006-02-03" @default.
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- W2017306065 title "Surface half-metallicity and magnetism of<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:mi mathvariant=normal>Co</mml:mi><mml:msub><mml:mi mathvariant=normal>S</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mrow><mml:mo>(</mml:mo><mml:mn>001</mml:mn><mml:mo>)</mml:mo></mml:mrow></mml:mrow></mml:math>: A first-principles study" @default.
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- W2017306065 doi "https://doi.org/10.1103/physrevb.73.064405" @default.
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