Research with KNbO3 Bulk and Surface Properties Based on Density Functional Theory
文献类型：期刊论文
| 作者 | Sun HG ; Zhou ZX ; Yuan CX ; Yang XN |
| 刊名 | chinese physics letters
 |
| 出版日期 | 2013 |
| 卷号 | 30期号:2页码:文献号: 027302 |
| 关键词 | THIN-FILMS 1ST-PRINCIPLES MGO |
| ISSN号 | 0256-307x |
| 通讯作者 | sun hg |
| 中文摘要 | the geometrical structure optimization, band structure, density of states, and charge density contour of potassium niobate (knbo3) in the bulk [100] direction and (100) surface are calculated and analyzed using density functional theory. the elastic constants, which can describe the bonding characteristics and structural stability, are also computed, and the dielectric function, which can be used to calculate all the other optical properties of the material, is evaluated. local density approximation functional analysis using castep software is also employed. several similarities and differences are observed in the properties of the knbo3 bulk and surface. almost all of the calculated results for the bulk sample are twice those of the surface sample. the results are consistent with the experiment. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000315217000046 |
| 公开日期 | 2014-04-16 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/50060]  |
| 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 | Sun HG,Zhou ZX,Yuan CX,et al. Research with KNbO3 Bulk and Surface Properties Based on Density Functional Theory[J]. chinese physics letters,2013,30(2):文献号: 027302. |
| APA | Sun HG,Zhou ZX,Yuan CX,&Yang XN.(2013).Research with KNbO3 Bulk and Surface Properties Based on Density Functional Theory.chinese physics letters,30(2),文献号: 027302. |
| MLA | Sun HG,et al."Research with KNbO3 Bulk and Surface Properties Based on Density Functional Theory".chinese physics letters 30.2(2013):文献号: 027302. |
入库方式： OAI收割
来源：长春应用化学研究所
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