Surface properties of 3d transition metals

IMR OpenIR

	Surface properties of 3d transition metals
	M. P. J. Punkkinen; Q. M. Hu; S. K. Kwon; B. Johansson; J. Kollar; L. Vitos
	2011
发表期刊	Philosophical Magazine
ISSN	1478-6435
卷号	91 期号:27 页码:3627-3640
摘要	Using the projector augmented wave method within density functional theory, we present a systematic study of the layer relaxation, surface energy and surface stress of 3d transition metals. Comparing the calculated trends for the surface energy and stress with those obtained for 4d and 5d metals we find that magnetism has a significant effect on the surface properties. Enhanced surface magnetic moments decrease the size of the surface relaxation, lower the surface energy and surface stress, leading to compressive stress in Cr and Mn.
部门归属	[punkkinen, m. p. j.; johansson, b.; vitos, l.] royal inst technol, dept mat sci & engn, se-10044 stockholm, sweden. [punkkinen, m. p. j.] univ turku, dept phys & astron, fi-20014 turku, finland. [hu, q. -m.] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. [kwon, s. k.] pohang univ sci & technol, grad inst ferrous technol, pohang 790784, south korea. [johansson, b.; vitos, l.] uppsala univ, dept phys & mat sci, se-75120 uppsala, sweden. [kollar, j.; vitos, l.] res inst solid state phys & opt, h-1525 budapest, hungary.;vitos, l (reprint author), royal inst technol, dept mat sci & engn, se-10044 stockholm, sweden;levente@kth.se
关键词	Surface Relaxation Surface Energy Surface Stress Magnetic Transition Metals Density Functional Theory Full Charge-density Initio Molecular-dynamics Total-energy Calculations Augmented-wave Method Ab-initio Electronic-structure Atomic Volume Work Function Basis-set Relaxation
URL	查看原文
WOS记录号	WOS:000298582600006
引用统计	被引频次：45[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30623
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	M. P. J. Punkkinen,Q. M. Hu,S. K. Kwon,et al. Surface properties of 3d transition metals[J]. Philosophical Magazine,2011,91(27):3627-3640.
APA	M. P. J. Punkkinen,Q. M. Hu,S. K. Kwon,B. Johansson,J. Kollar,&L. Vitos.(2011).Surface properties of 3d transition metals.Philosophical Magazine,91(27),3627-3640.
MLA	M. P. J. Punkkinen,et al."Surface properties of 3d transition metals".Philosophical Magazine 91.27(2011):3627-3640.

条目包含的文件
文件名称/大小	文献类型	版本类型	开放类型	使用许可
Surface properties o（274KB）			开放获取	--