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

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

Research output: Contribution to journalArticle

47 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 languageEnglish
Pages (from-to)5622-5629
Number of pages8
JournalJournal of Physical Chemistry A
Volume111
Issue number26
DOIs
Publication statusPublished - 5 Jul 2007

Fingerprint

electron spin
Iron
iron
Electrons
Dimers
Magnetic properties
Orbits
dimers
inclusions
magnetic properties
orbits
Geometry
geometry
configurations

Keywords

  • complex materials
  • ground state
  • magnetism
  • clusters
  • simulations
  • systems
  • iron

Cite this

Kohler, Christof ; Frauenheim, Thomas ; Hourahine, Ben ; Seifert, Gotthard ; Sternberg, Michael. / Treatment of collinear and noncollinear electron spin within an approximate density functional based method. In: Journal of Physical Chemistry A. 2007 ; Vol. 111, No. 26. pp. 5622-5629.
@article{38346269bfad4a66a2b7aad67d6f950f,
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",
month = "7",
day = "5",
doi = "10.1021/jp068802p",
language = "English",
volume = "111",
pages = "5622--5629",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "26",

}

Treatment of collinear and noncollinear electron spin within an approximate density functional based method. / Kohler, Christof; Frauenheim, Thomas; Hourahine, Ben; Seifert, Gotthard; Sternberg, Michael.

In: Journal of Physical Chemistry A, Vol. 111, No. 26, 05.07.2007, p. 5622-5629.

Research output: Contribution to journalArticle

TY - JOUR

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

VL - 111

SP - 5622

EP - 5629

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 26

ER -