Electronic structure of cubic Er_xGa_1−xN using the LSDA+U approach

详细信息	查看全文 | 推荐本文 |

• 作者：A. Lazreg ; Z. Dridi ; F. Benkabou ; B. Bouhafs
• 关键词：Rare-earth ; GaN ; LSDA+U
• 刊名：Physica B
• 出版年：2008
• 期刊代码：53_09214526
• 类别：ph
• 出版时间：1 August 2008
• 卷：403
• 期：17
• 页码：2702-2706
• 文件大小：254 K

摘要

Electronic structure calculations were performed for substitutional erbium rare-earth impurity in cubic GaN using density-functional theory calculations within the LSDA+U approach (local spin-density approximation with Hubbard-U corrections). The LSDA+U method is applied to the rare-earth 4f states. The Er_xGa_1−xN is found to be a semiconductor, where the filled f-states are located in the valence bands and the empty ones above the conduction band edge. The filled and empty f-states are also shown to shift downwards and upwards in the valence and conduction bands, respectively, with increase in the U potentials.