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

Christof Kohler; Thomas Frauenheim; Ben Hourahine; Gotthard Seifert; Michael Sternberg

doi:10.1021/jp068802p

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

Christof Kohler, Thomas Frauenheim, Ben Hourahine, Gotthard Seifert, Michael Sternberg

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54 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	5622-5629
Number of pages	8
Journal	Journal of Physical Chemistry A
Volume	111
Issue number	26
DOIs	https://doi.org/10.1021/jp068802p
Publication status	Published - 5 Jul 2007

Keywords

complex materials
ground state
magnetism
clusters
simulations
systems
iron

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10.1021/jp068802p

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title = "Treatment of collinear and noncollinear electron spin within an approximate density functional based method",

abstract = "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.",

keywords = "complex materials, ground state, magnetism, clusters, simulations, systems, iron",

author = "Christof Kohler and Thomas Frauenheim and Ben Hourahine and Gotthard Seifert and Michael Sternberg",

year = "2007",

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day = "5",

doi = "10.1021/jp068802p",

language = "English",

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journal = "Journal of Physical Chemistry A",

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T1 - Treatment of collinear and noncollinear electron spin within an approximate density functional based method

AU - Kohler, Christof

AU - Frauenheim, Thomas

AU - Hourahine, Ben

AU - Seifert, Gotthard

AU - Sternberg, Michael

PY - 2007/7/5

Y1 - 2007/7/5

N2 - 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.

AB - 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.

KW - complex materials

KW - ground state

KW - magnetism

KW - clusters

KW - simulations

KW - systems

KW - iron

U2 - 10.1021/jp068802p

DO - 10.1021/jp068802p

M3 - Article

SN - 1089-5639

VL - 111

SP - 5622

EP - 5629

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 26

ER -

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

Abstract

Keywords

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