Structural, electronic, and polarization properties of Bi2ZnTiO6 supercell from first-principles
文献类型：期刊论文
| 作者 | Dai, JQ ; Fang, Z |
| 刊名 | JOURNAL OF APPLIED PHYSICS
 |
| 出版日期 | 2012 |
| 卷号 | 111期号:11 |
| 关键词 | PIEZOELECTRIC SYSTEM PEROVSKITE PHASE ROTATION YMNO3 FILMS |
| ISSN号 | 0021-8979 |
| 通讯作者 | Dai, JQ (reprint author), Kunming Univ Sci & Technol, Sch Mat Sci & Engn, Kunming 650093, Peoples R China. |
| 中文摘要 | First principles calculations were used to investigate the lattice dynamics, electronic property, and spontaneous polarization of Bi2ZnTiO6 10-atom supercell. We explore the ground structure from the highest P4/mmm phase by successively freezing in the unstable polar modes. We find that the ground structure is in the Cm symmetry instead of the P4mm symmetry, and the spontaneous polarization is not as large as that of previous belief. Finally, we suggest possible routes by which the energy of metastable P4mm phase may be close to the Cm ground phase to enable a practical realization for polarization rotation. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4720440] |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2013-09-24 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/53394]  |
| 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 | Dai, JQ,Fang, Z. Structural, electronic, and polarization properties of Bi2ZnTiO6 supercell from first-principles[J]. JOURNAL OF APPLIED PHYSICS,2012,111(11). |
| APA | Dai, JQ,&Fang, Z.(2012).Structural, electronic, and polarization properties of Bi2ZnTiO6 supercell from first-principles.JOURNAL OF APPLIED PHYSICS,111(11). |
| MLA | Dai, JQ,et al."Structural, electronic, and polarization properties of Bi2ZnTiO6 supercell from first-principles".JOURNAL OF APPLIED PHYSICS 111.11(2012). |
入库方式： OAI收割
来源：物理研究所
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