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

50 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

Keywords

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

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