Ab initio investigations on the electronic structure and optical properties of hx-zno
文献类型：期刊论文
| 作者 | Tang, X.1; Lu, H. F.2; Ma, C. Y.1; Zhao, J. J.1; Zhang, Q. Y.1 |
| 刊名 | Physics letters a
 |
| 出版日期 | 2008-08-04 |
| 卷号 | 372期号:32页码:5372-5376 |
| 关键词 | Hx zno Electronic structure Optical property First-principles |
| ISSN号 | 0375-9601 |
| DOI | 10.1016/j.physleta.2008.06.031 |
| 通讯作者 | Zhang, q. y.(qyzhang@dlut.edu.cn) |
| 英文摘要 | First-principles ultrasoft pseudopotential method is applied to study fix zno, which has a novel graphite like hexagonal structure transformed from wurtzite (wz) phase under tensile stress along [01 (1) over bar0] direction or compressive stress along [0001] direction. the electronic structure and optical properties, including dielectric function, reflectivity and absorption coefficient, of hx zno are calculated and compared with those of wz zno under the given uniaxial stress. it is found that hx zno is an indirect semiconductor, being different from wz zno. hx zno has a dielectric response different from wz zno at ambient conditions or under the given uniaxial stress, especially in the case of e parallel to c. similar variation is also observed in the reflectivity and absorption coefficient. the variation in the optical properties is attributed to the additional zn-o bond along c-axis hx zno. (c) 2008 elsevier b.v. all rights reserved. |
| WOS研究方向 | Physics |
| WOS类目 | Physics, Multidisciplinary |
| 语种 | 英语 |
| WOS记录号 | WOS:000258254400023 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2374113 |
| 专题 | 计算机网络信息中心 |
| 通讯作者 | Zhang, Q. Y. |
| 作者单位 | 1.Dalian Univ Technol, State Key Lab Mat Modificat Laser Ion & Elect Bea, Dalian 116024, Peoples R China 2.Chinese Acad Sci, Comp Network Informat Ctr, SuperComp Ctr, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Tang, X.,Lu, H. F.,Ma, C. Y.,et al. Ab initio investigations on the electronic structure and optical properties of hx-zno[J]. Physics letters a,2008,372(32):5372-5376. |
| APA | Tang, X.,Lu, H. F.,Ma, C. Y.,Zhao, J. J.,&Zhang, Q. Y..(2008).Ab initio investigations on the electronic structure and optical properties of hx-zno.Physics letters a,372(32),5372-5376. |
| MLA | Tang, X.,et al."Ab initio investigations on the electronic structure and optical properties of hx-zno".Physics letters a 372.32(2008):5372-5376. |
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