Electronic structures and structural phase transition mechanism of Sr2MgWO6 from first-principles calculations
文献类型：期刊论文
| 作者 | Guo, SD ; Liu, BG |
| 刊名 | PHYSICA B-CONDENSED MATTER
 |
| 出版日期 | 2013 |
| 卷号 | 408页码:110 |
| 关键词 | Double perovskite Electronic structure Structural phase transition Density functional theory |
| ISSN号 | 0921-4526 |
| 通讯作者 | Guo, SD (reprint author), Chinese Acad Sci, Beijing Natl Lab Condensed Matter Phys, Inst Phys, Beijing 100190, Peoples R China. |
| 中文摘要 | We investigate the electronic structures of the cubic and tetragonal phases of Sr2MgWO6. Calculated electronic structures show that the two phases are both wide indirect band gap semiconductors. Our phonon calculations indicate that the structural phase transition from cubic to tetragonal phase is because the phonon frequencies of Gamma(+)(4) modes become imaginary. Our variable cell-shape relaxation results imply that a symmetry-allowed intermediate trigonal phase could be realized. (C) 2012 Elsevier B.V. All rights reserved. |
| 资助信息 | Natural Science Foundation of China [11174359, 10874232, 10774180]; Chinese Department of Science and Technology [2012CB932302] |
| 语种 | 英语 |
| 公开日期 | 2014-01-16 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/56954]  |
| 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. Electronic structures and structural phase transition mechanism of Sr2MgWO6 from first-principles calculations[J]. PHYSICA B-CONDENSED MATTER,2013,408:110. |
| APA | Guo, SD,&Liu, BG.(2013).Electronic structures and structural phase transition mechanism of Sr2MgWO6 from first-principles calculations.PHYSICA B-CONDENSED MATTER,408,110. |
| MLA | Guo, SD,et al."Electronic structures and structural phase transition mechanism of Sr2MgWO6 from first-principles calculations".PHYSICA B-CONDENSED MATTER 408(2013):110. |
入库方式： OAI收割
来源：物理研究所
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