| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5418203 | Journal of Molecular Structure: THEOCHEM | 2006 | 6 Pages |
Abstract
Using DACAPO code based on density functional theory (DFT) with plane wave basis set, the ionic cores being represented by ultra soft pseudo-potentials, and TB-LMTO-ASA method, we investigate the polarisation of Fe films on Co(1Â 1Â 0) substrate. Calculations with and without relaxation were carried out. We found that up to three Fe monolayers, a ferromagnetic order is the ground state. However, an antiferromagnetic coupling between Fe monolayers is observed for thicker films. A comparison between the results obtained for up to three Fe monolayers by both methods is reported.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
A. Lounis, M. Benakki, M. Zemirli, C. Demangeat,