Electronic structures and magnetism of Al/Fe(001) thin-film systems: First-principles calculations

Heechae Choi, Geunsup Yoon, Yong Chae Chung*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


Using the first-principles calculations, the changes in the magnetic moment and the electronic structure of Al/Fe(001) thin film systems were investigated with varying Al thickness and the interface intermixing amount. When Al overlayer was 1ML thick, the interface intermixing was not favorable, which is consistent with experimental observations. However, when the Al layers were 2ML and 3 ML, the interface intermixing was exothermic and the Fe atoms intermixed in the Al layer lattices had reduced magnetic moments. As the intermixing amount was increased, the magnetic moments were decreased. The origins of enhancement and reduction in the Fe magnetic moments could be found from the projected 3d-electron density of states analysis.

Original languageEnglish
Article number01BF03
JournalJapanese Journal of Applied Physics
Issue number1 PART 3
Publication statusPublished - Jan 2011
Externally publishedYes


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