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
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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.
| Author(s): | Kohler, Christof, Frauenheim, Thomas, Hourahine, Ben  ORCID: https://orcid.org/0000-0002-7667-7101, Seifert, Gotthard and Sternberg, Michael | Item type: | Article |
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| ID code: | 31168 |
| 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: | 21 Jun 2019 02:34 |
| URI: | https://strathprints.strath.ac.uk/id/eprint/31168 |
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