Volume 40, Number 5, December I 1997
|Page(s)||545 - 550|
|Section||Condensed matter: electronic structure, electrical, magnetic and optical properties|
|Published online||01 September 2002|
Current density functional theory of spontaneously magnetised solids
Institute for Physical Chemistry,
University of Munich Theresienstr. 37,
D-80333 München, Germany
2 Institute for Theoretical Physics, University of Würzburg Am Hubland, D-97074 Würzburg
Accepted: 13 October 1997
The first application of current density functional theory (CDFT) to spontaneously magnetised solids is presented. We show that non-relativistic CDFT without spin-orbit coupling does not lead to finite orbital currents. In accordance with experiment, an enhancement of the spin-orbit–induced orbital magnetic moment is found for the ferromagnets Fe and Co, while for Ni only a minor change was found compared to a plain calculation done within spin density functional theory (SDFT).
PACS: 71.15.Mb – Density functional theory, local density approximation / 71.15.Rf – Relativistic effects / 75.10.Lp – Band and itinerant models
© EDP Sciences, 1997
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