Density functional study of CaN monolayer on Si(001)
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- 作者：Maryam Saati asr ; Maedeh Zahedifar ; S. Javad Hashemifar ; Hadi Akbarzadeh
- 关键词：p orbital magnetization ; CaN ; half-metal ; NEB ; monolayer
- 刊名：Journal of Magnetism and Magnetic Materials
- 出版年：2016
- 出版时间：1 January 2016
- 年：2016
- 卷：397
- 期：Complete
- 页码：260-265
- 全文大小：1694 K
文摘
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Ab-initio studies are done on various structures of CaN monolayer on Si (001).
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The lowest energy system was found to be the N-top configuration interface, while the highest spin polarization was observed in the Ca-hollow termination.
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Both Ca-hollow and N-top are unstable toward a nonmagnetic rock–salt CaN monolayer on silicon surface.
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Realization of a magnetic CaN/Si (001) interface likely requires some buffer layer on silicon surface, prior to the thin film deposition.