Fe原子薄片的磁性:第一性原理计算

高潭华; 卢道明; 吴顺情; 朱梓忠

doi:10.7498/aps.60.047502

摘要

使用基于密度泛函理论的第一原理方法,对Fe单层原子薄片在二维正方、二维六角晶格下的电子结构和磁学性质进行了系统研究.结果表明,二维正方、二维六角以及bcc晶格在平衡晶格常数下都具有磁性,其单位原子磁矩分别为2.65,2.54和2.20μВ.对二维晶格在被压缩和被拉伸时的磁性计算表明,随着晶格的被拉伸,当最近邻原子间距大于4.40时,铁原子间的键合被拉断,体系单位原子的磁矩趋于孤立Fe原子的磁矩4μВ;随着原子键长的减小,各体系的磁矩

关键词:

Fe /
原子薄片 /
磁性 /
从头计算

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.

Keywords:

作者及机构信息

(1)武夷学院电子工程系,武夷山 354300; (2)武夷学院电子工程系,武夷山 354300;厦门大学物理系,厦门 361005; (3)厦门大学物理系,厦门 361005

基金项目: 国家自然科学基金(批准号:10774124)资助的课题.

Authors and contacts

(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

参考文献

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施引文献

[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]	Spik 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 物理学报 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 物理学报 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 物理学报 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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