Structural stability and electronic properties of Ba2MIrO6 (M = La, Y) by first principles
文献类型：期刊论文
| 作者 | Xiang HP ; Liu XJ ; Hao XF ; Meng J ; Wu ZJ |
| 刊名 | journal of alloys and compounds
 |
| 出版日期 | 2008 |
| 卷号 | 457期号:1-2页码:571-577 |
| 关键词 | PEROVSKITES BA LU |
| ISSN号 | 0925-8388 |
| 通讯作者 | wu zj |
| 中文摘要 | we investigate the structural stability and electronic properties of ordered perovskite-type compounds ba2miro6 (m = la, y) by use of density functional theory. cubic (fm-3m), rhombohedral (r-3) and monoclinic (p2(1)/n) phases are considered for each compound. it was found that the most energetically stable phase for ba2yiro6 and ba2lairo6 is p2(1)/n andr-3, respectively. it is also interesting to find that ba2yiro6 in r-3 phase, which was not reported in experiment, has a slightly lower energy than experimentally observed cubic fm-3m phase. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2010-04-14 ; 2011-06-09 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/10605]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Xiang HP,Liu XJ,Hao XF,et al. Structural stability and electronic properties of Ba2MIrO6 (M = La, Y) by first principles[J]. journal of alloys and compounds,2008,457(1-2):571-577. |
| APA | Xiang HP,Liu XJ,Hao XF,Meng J,&Wu ZJ.(2008).Structural stability and electronic properties of Ba2MIrO6 (M = La, Y) by first principles.journal of alloys and compounds,457(1-2),571-577. |
| MLA | Xiang HP,et al."Structural stability and electronic properties of Ba2MIrO6 (M = La, Y) by first principles".journal of alloys and compounds 457.1-2(2008):571-577. |
入库方式： OAI收割
来源：长春应用化学研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。