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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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Keywords:
- Fe /
- atomic sheet /
- magnetism /
- ab initio calculations
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[21] Zhu Z Z, Zheng J C, Guo G Y, 2009 Chem. Phys. Lett. 472 99
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[1] Baibich M N, Broto J M, Fert A, Nguyen ven dau F, Petroff F, Eitenne P, Creuzet G, Friederich A, chazelas J 1988 Phys. Rev. Lett. 61 2472
[2] Spik D, Hafner 2001 Phys. Rev. B 64 205422
[3] Komuro M, Yuzoo K, Masanobu H, Yutaka S 1990 J. Appl. Phys. 67 5126
[4] Sun B, Liu S J, Duan S Q, Zhu W J 2007 Acta Phys. Sin. 56 1598 ( in Chinese) [孙 博、刘绍军、段素青、祝文军 2007 56 1598]
[5] Bisio F, Moroni R, Bautier de Mongeot F, Canepa M, Mattera L 2006 Phys. Rev. Lett. 96 057204
[6] Sahin H, Cahangirov S, Topsakall M, Bekaroglul E, Akturk E Senger R T, Ciraci S 2009 Phys. Rev. B 80 155453
[7] Repetto1 D, Lee1 T Y, Rusponi S, Honolka1 J, Kuhnke K, Sessi V, Starke U, Brune H, Gambardella P, carbone C, Enders A, Kern K 2006 Phys. Rev. B 74 054408
[8] Zhu Q X, Pang H, Li F S, 2009 Chin. Phys. B 18 2953
[9] Wang G C, Yuan J M 2003 Acta Phys. Sin. 52 970 ( in Chinese) [王贵春、袁建民 2003 52 970]
[10] Chen L Z, Wang X C, Wen Y H, Zhu Z Z 2007 Acta Phys. Sin. 56 2920 ( in Chinese) [陈鲁倬、王晓春、文玉华、朱梓忠 2007 56 2920]
[11] Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V, Firsov A A 2004 Science 306 666
[12] Pan Y, Shi D X, Gao H J 2007 Chin. Phys. 16 3151
[13] Novoselovl K S, Geim A K, Morozov S V, Jiang D, Katsnelson M I, Grigorieva I V, Dubonos S V, Firsov A A 2005 Nature 438 197
[14] Nilsson J, Castro Neto A H, Guinea F, Peres N M R 2006 Phys. Rev. Lett. 97 266801
[15] Chiu Y H, Lai Y H, Ho J H, Chuu D S, Lin M F Phys. Rev. B 77 045407
[16] Kresse G, Furthmüller J 1996 Compt. Mater. Sci. 6 15
[17] Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169
[18] Kresse G, Hafner J 1993 Phys. Rev. B 47 558
[19] Perdew J P,Chevary J A,Vosko S H, Jackson K A, Vosko S H, Pederson M R, Singh D J, fiolhais C 1992 Phys. Rev. B 46 6671
[20] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[21] Zhu Z Z, Zheng J C, Guo G Y, 2009 Chem. Phys. Lett. 472 99
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