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

Kohler, Christof and Frauenheim, Thomas and Hourahine, Ben and Seifert, Gotthard and Sternberg, Michael (2007) Treatment of collinear and noncollinear electron spin within an approximate density functional based method. Journal of Physical Chemistry A, 111 (26). pp. 5622-5629. ISSN 1089-5639 (https://doi.org/10.1021/jp068802p)

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.

ORCID iDs

Hourahine, Ben ORCID: https://orcid.org/0000-0002-7667-7101

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  Item type:	Article
  ID code:	31168
  Dates:	Date Event 5 July 2007 Published
  Keywords:	complex materials, ground state, magnetism, clusters, simulations, systems, iron, Physics, Physical and Theoretical Chemistry
  Subjects:	Science > Physics
  Department:	Faculty of Science > Physics
  Depositing user:	Pure Administrator
  Date deposited:	01 Jul 2011 13:36
  Last modified:	03 Feb 2023 02:27
  URI:	https://strathprints.strath.ac.uk/id/eprint/31168