| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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First-Principles Study of the Local Magnetic Moment on a N-Doped Cu2O (111) Surface |
| WANG Zhi
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State Key Laboratory for Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, P.O. Box 912, Beijing 100083
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| Cite this article: |
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WANG Zhi 2011 Chin. Phys. Lett. 28 127102 |
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Abstract First-principles calculations based on density functional theory within the generalized gradient approximation are used to study on magnetism in N-doped Cu2O. It is interesting that nitrogen does not induce magnetism in bulk Cu2O, while shows a total magnetism moment of 1.0µB at the Cu2O (111) surface, which is mainly localized on the doped N atoms. The local magnetic moment at the N−doped Cu2O (111) surface can be explained in terms of the surface state.
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| Keywords:
71.15.Mb
73.20.At
75.30.Pd
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Received: 30 May 2011
Published: 29 November 2011
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| PACS: |
71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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73.20.At
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(Surface states, band structure, electron density of states)
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75.30.Pd
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