Treatment of collinear and noncollinear electron spin within an approximate density functional based method

被引：57

作者：

Kohler, Christof ^{[1
]}

Frauenheim, Thomas

Hourahine, Ben

Seifert, Gotthard

Sternberg, Michael

机构：

[1] Univ Bremen, Ctr Computat Mat Sci, D-28359 Bremen, Germany

[2] Univ Strathclyde, Dept Phys, SUPA, Glasgow G4 0NG, Lanark, Scotland

[3] Tech Univ Dresden, Inst Phys Chem & Elektrochem, D-01062 Dresden, Germany

[4] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2007年 / 111卷 / 26期

关键词：

D O I：

10.1021/jp068802p

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We report benchmark calculations of the density functional based tight-binding method concerning the magnetic properties of small iron clusters (Fe-2 to Fe-5) and the Fe-13 icosahedron. Energetics and stability with respect to changes of cluster geometry of collinear and noncollinear spin configurations are in good agreement with ab initio results. The inclusion of spin-orbit coupling has been tested for the iron dimer.

引用

页码：5622 / 5629

页数：8

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