Energy gaps and optical properties of ferromagnetic semiconductors CdCr2S4 and CdCr2Se4: Improved density-functional-theory study
文献类型：期刊论文
| 作者 | Guo, SD ; Liu, BG |
| 刊名 | JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
 |
| 出版日期 | 2012 |
| 卷号 | 324期号:16页码:2410 |
| 关键词 | CHROMIUM CHALCOGENIDE SPINELS ELECTRON-GAS EXCHANGE REFLECTIVITY ACCURATE CRYSTALS |
| ISSN号 | 0304-8853 |
| 通讯作者 | Guo, SD: Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China. |
| 中文摘要 | We use a modified Becke-Johnson (mBJ) exchange plus local density approximation correlation functional within the density functional theory (DFT) [semi-local, orbital-independent, producing accurate semiconductor gaps, see Tran and Blaha, Phys. Rev. Lett., 102 (2009) 226401] to investigate the electronic structures of CdCr2S4 and CdCr2Se4 as two ferromagnetic semiconductors. Our results show that mBJ makes the empty Cr d-eg character bands higher by about 1.1 eV for CdCr2S4 and 0.7 eV for CdCr2Se4 for the majority-spin channel with respect to the generalized gradient approximation (GGA). For the minority-spin channel, mBJ raises the Cr d-eg character bands by about 0.8 eV for CdCr2S4 and CdCr2Se4. The mBJ gap is enhanced by about 104% for CdCr2S4 and 170% for CdCr2Se4 compared to GGA results, and is consistent with experiment in both of the cases. Our mBJ dielectric functions and the zero frequency refractive index n(0) for CdCr2S4 and CdCr2Se4 are also consistent with experimental results available. The improved DFT results can be understood in terms of mBJ-enhanced spin exchange splitting and the reduced band width of Cr d character bands. (C) 2012 Elsevier B.V. All rights reserved. |
| 收录类别 | SCI |
| 资助信息 | Nature Science Foundation of China [11174359, 10874232, 10774180]; Chinese Department of Science and Technology [2005CB623602] |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/37304]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Guo, SD,Liu, BG. Energy gaps and optical properties of ferromagnetic semiconductors CdCr2S4 and CdCr2Se4: Improved density-functional-theory study[J]. JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS,2012,324(16):2410. |
| APA | Guo, SD,&Liu, BG.(2012).Energy gaps and optical properties of ferromagnetic semiconductors CdCr2S4 and CdCr2Se4: Improved density-functional-theory study.JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS,324(16),2410. |
| MLA | Guo, SD,et al."Energy gaps and optical properties of ferromagnetic semiconductors CdCr2S4 and CdCr2Se4: Improved density-functional-theory study".JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS 324.16(2012):2410. |
入库方式： OAI收割
来源：物理研究所
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