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First-principles calculations of magnetism of Fe atomic sheet

Lu Dao-Ming Gao Tan-Hua Wu Shun-Qing Zhu Zi-Zhong

First-principles calculations of magnetism of Fe atomic sheet

Lu Dao-Ming, Gao Tan-Hua, Wu Shun-Qing, Zhu Zi-Zhong
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  • Received Date:  13 June 2010
  • Accepted Date:  27 July 2010
  • Published Online:  05 February 2011

First-principles calculations of magnetism of Fe atomic sheet

  • 1. (1)Department of Electronic Engineering, Wuyi University, Wuyishan 354300, China; (2)Department of Electronic Engineering, Wuyi University, Wuyishan 354300, China;Department of Physics, Xiamen University, Xiamen 361005, China; (3)Department of Physics, Xiamen University, Xiamen 361005, China

Abstract: The electronic and the magnetic properties of Fe single-layered atomic shees separately with two-dimensional square and hexagonal structures are calculated by the first-principles method based on the spin-polarized density functional theory. The calculations show that planar square and hexagonal as well as the bcc structures manifest their magnetisms at their equilibrium lattice constants. The magnetic moments for these structures are 2.65, 2.54 and 2.20μВ, respectively. The calculated magnetic properties for the elongated and the compressed bond lengths suggest that when the bond is stretched to a length larger than 4.40, the bond should be broken and the magnetic moments of the systems reach the magnetic moment of an independent Fe atom, 4μВ. When the bond lengths are reduced, the magnetic moments of all the systems studied decrease correspondingly. At the critical bond lengths (1.80 for planar square lattice, and 1.75 for hexagonal lattice), the magnetisms of the two planar lattices disappear. Using the Stoner theory, the change from magnetism to non-magnetism for the lattice compression is elucidated.

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