Magnetism and the potential energy hypersurfaces of Fe53 to Fe57

被引：13
作者：
Köhler, C
Seifert, G [1 ]
Frauenheim, T
机构：
[1] Tech Univ Dresden, Inst Phys Chem & Elektrochem, D-01062 Dresden, Germany
[2] Univ Gesamthsch Paderborn, Fak Naturwissensch, Dept Phys, D-33095 Paderborn, Germany
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2006年 / 35卷 / 03期
关键词：
transition metal; clusters; DFT; tight-binding; genetic algorithm;
D O I：
10.1016/j.commatsci.2004.09.056
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We investigate magnetic and structural properties of iron clusters from Fe-53 to Fe-57 around the first peak in the experimental magnetic moment data at Fe-55. A density-functional based tight-binding scheme, fully incorporating the effects of spin-polarization and charge transfer in a self-consistent manner, has been used. The potential hypersurfaces have been scanned by an unconstrained search using a genetic algorithm. We find icosahedral structures to be energetically favorable. These clusters show non-ferromagnetic spin-ordering leading to small average magnetic moments in their ground states. We establish a connection between the magnetic moments and the perturbation of icosahedral symmetry. This is interpreted further on the level of atomic spin-populations by examining the magnetic behavior of the Fe-55 icosahedron. (c) 2005 Elsevier B.V. All rights reserved.
引用
收藏
页码：297 / 301
页数：5
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