First principles studies on the structural and electronic properties of Srn+1TinO3n+1 (n=1, 2, 3, infinity)
文献类型：期刊论文
| 作者 | Zuo, YC ; Ouyang, CY ; Shi, SQ ; Lei, MS |
| 刊名 | PHYSICA B-CONDENSED MATTER
 |
| 出版日期 | 2010 |
| 卷号 | 405期号:23页码:4780 |
| 关键词 | TOTAL-ENERGY CALCULATIONS MOLECULAR-DYNAMICS DOPED SRTIO3 SR3TI2O7 BOUNDARY METALS |
| ISSN号 | 0921-4526 |
| 通讯作者 | Ouyang, CY: Jiangxi Normal Univ, Dept Phys, Nanchang 330022, Peoples R China. |
| 中文摘要 | Structural and electronic properties of Srn+1TinO3n+1 (n=1, 2, 3, infinity) are studied using first principles calculations. Differences in these properties of Srn+1TinO3n+1 are compared. There are two kinds of O in Srn+1TinO3n+1 from the structural point of view: one coordinated and two coordinated O. From analysis on the density of states projected to different atoms, the bonding nature is discussed. Although Ti-O bonds are mainly ionic when O atom is bonded with two Ti atoms, a certain covalent feature is clearly observed. When the O atom is bonded with only one Ti atom, the Ti-O bond is completely ionic. We also verified the interaction between Ti and O by analyzing the band decomposed charge densities. (C) 2010 Elsevier B.V. All rights reserved. |
| 收录类别 | SCI |
| 资助信息 | Natural Science Foundation of China (NSFC) [11064004]; Science foundation from department of education of Jiangxi province [GJJ10398] |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/38213]  |
| 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 | Zuo, YC,Ouyang, CY,Shi, SQ,et al. First principles studies on the structural and electronic properties of Srn+1TinO3n+1 (n=1, 2, 3, infinity)[J]. PHYSICA B-CONDENSED MATTER,2010,405(23):4780. |
| APA | Zuo, YC,Ouyang, CY,Shi, SQ,&Lei, MS.(2010).First principles studies on the structural and electronic properties of Srn+1TinO3n+1 (n=1, 2, 3, infinity).PHYSICA B-CONDENSED MATTER,405(23),4780. |
| MLA | Zuo, YC,et al."First principles studies on the structural and electronic properties of Srn+1TinO3n+1 (n=1, 2, 3, infinity)".PHYSICA B-CONDENSED MATTER 405.23(2010):4780. |
入库方式： OAI收割
来源：物理研究所
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