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

页码：297 / 301

页数：5

共 25 条

[11]

2-V

[12] Atomistic simulations of complex materials:: ground-state and excited-state properties [J].