Electronic structures of filled tetrahedral semiconductors LiMgN and LiZnN: conduction band distortion
文献类型：期刊论文
| 作者 | L. H. Yu ; K. L. Yao ; Z. L. Liu |
| 刊名 | Physica B-Condensed Matter
 |
| 出版日期 | 2004 |
| 卷号 | 353期号:3-4页码:278-286 |
| 关键词 | FP-LAPW method semiconductor conduction band direct and indirect band gap zinc-blende thin-films gap growth |
| ISSN号 | 0921-4526 |
| 中文摘要 | The band structures of the filled tetrahedral semiconductors LiMgN and LiZnN, viewed as the zinc-blende (MgN)(-) and (ZnN)(-) lattices partially filled with He-like Li+ ion interstitials, were studied using the full-potential linearized augmented plane wave method (FP-LAPW) within density functional theory. The conduction band distortions of LiMgN and LiZnN, compared to their "parent" zinc-blende analog AlN and GaN, are discussed. It was found that the insertion of Li+ ions at the interstitial sites near the cation or anion pushes the conduction band minimum of the X point in the Brillouin zone upward, relative to that of the Gamma point, for both (MgN)- and (ZnN)- lattices (the valence band maximum is at Gamma for AlN, GaN, LiMgN, and LiZnN), which provides a method to convert a zinc-blende indirect gap semiconductor into a direct gap material, but the conduction band distortion of the beta phase (Li+ near the cation) is quite stronger than that of the alpha phase (Li+ near the anion). The total energy calculations show the alpha phase to be more stable than the beta phase for both LiMgN and LiZnN. The Li-N and Mg-N bonds exhibit a strong ionic character, whereas the Zn-N bond has a strong covalent character in LiMgN and LiZnN. (C) 2004 Elsevier B.V. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/35692]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | L. H. Yu,K. L. Yao,Z. L. Liu. Electronic structures of filled tetrahedral semiconductors LiMgN and LiZnN: conduction band distortion[J]. Physica B-Condensed Matter,2004,353(3-4):278-286. |
| APA | L. H. Yu,K. L. Yao,&Z. L. Liu.(2004).Electronic structures of filled tetrahedral semiconductors LiMgN and LiZnN: conduction band distortion.Physica B-Condensed Matter,353(3-4),278-286. |
| MLA | L. H. Yu,et al."Electronic structures of filled tetrahedral semiconductors LiMgN and LiZnN: conduction band distortion".Physica B-Condensed Matter 353.3-4(2004):278-286. |
入库方式： OAI收割
来源：金属研究所
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