Magnetic polarisation at the Fe/Co(1 1 0) interfaces
Journal of Molecular Structure: THEOCHEM(2006)
摘要
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(110) 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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关键词
Interface magnetism,fcc Fe film,DFT
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