Picture of blood cells

Open Access research which pushes advances in bionanotechnology

Strathprints makes available scholarly Open Access content by researchers in the Strathclyde Institute of Pharmacy & Biomedical Sciences (SIPBS) , based within the Faculty of Science.

SIPBS is a major research centre in Scotland focusing on 'new medicines', 'better medicines' and 'better use of medicines'. This includes the exploration of nanoparticles and nanomedicines within the wider research agenda of bionanotechnology, in which the tools of nanotechnology are applied to solve biological problems. At SIPBS multidisciplinary approaches are also pursued to improve bioscience understanding of novel therapeutic targets with the aim of developing therapeutic interventions and the investigation, development and manufacture of drug substances and products.

Explore the Open Access research of SIPBS. Or explore all of Strathclyde's Open Access research...

Strathprints

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

Full text not available in this repository.Request a copy from the Strathclyde author

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.

Author(s):Kohler, Christof, Frauenheim, Thomas, Hourahine, Ben ORCID: https://orcid.org/0000-0002-7667-7101, Seifert, Gotthard and Sternberg, Michael
Item type:Article
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
Export data:
CORE (COnnecting REpositories)