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Theoretical analysis of Fe/Cu(001) ultrathin films by density functional theory

International Symposium on Computics: Quantum Simulation and Design (ISC-QSD), Tokyo,Japan

2014年12月3日(水)
(2014.12.03 更新)

Yasutomi Tatetsu, Shinji Tsuneyuki, and Yoshihiro Gohda

概要/Abstract

In Fe/Cu(001) magnetic thin films, peculiar structural and magnetic properties of Fe have beenreported but its ground state are still controversal. In this study, we performed first-principlescalculations in order to clarify the electronic and magnetic structures of Fe/Cu(001) films. Ourstructural model is so called a slab model and structural optimisation is considered tocalculate a realistic structure of this system. From our calculations, the enhanced magneticmoment is obtained at the interlayer and surface. In the thickness of Fe layers with 4 to 7, thetop two Fe layers couple ferromagnetically which is in good agreement with experimentalresults.



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元素戦略拠点

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触媒・電池元素戦略研究拠点 (京都大学)
東工大元素戦略拠点
東工大元素戦略拠点 (東京工業大学)
構造材料元素戦略研究拠点
構造材料元素戦略研究拠点 (京都大学)
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高効率モーター用 磁性材料技術研究組合