Polarity-induced electronic and atomic reconstruction at NdNiO2/SrTiO3 interfaces
文献类型：期刊论文
| 作者 | He, Ri; Jiang, Peiheng; Lu, Yi; Song, Yidao; Chen, Mingxing; Jin, Mingliang; Shui, Lingling; Zhong, Zhicheng |
| 刊名 | PHYSICAL REVIEW B
 |
| 出版日期 | 2020 |
| 卷号 | 102期号:3 |
| 关键词 | TOTAL-ENERGY CALCULATIONS AB-INITIO CALCULATIONS |
| DOI | 10.1103/PhysRevB.102.035118 |
| 英文摘要 | Superconductivity has recently been observed in Sr-doped NdNiO2 films grown on SrTiO3. Whether it is caused by or related to the interface remains an open question. To address this issue, we use density-functional theory calculation and charge-transfer self-consistent model to study the effects of polar discontinuity on the electronic and atomic reconstruction at the NdNiO2/SrTiO3 interface. We find that sharp interface with pure electronic reconstruction only is energetically unfavorable, and atomic reconstruction is unavoidable. We further propose a possible interface configuration that contain residual apical oxygen. These oxygen atoms lead to hybrids of d(z2) and d(x2-y2) states at the Fermi level, which weaken the single-band feature and may be detrimental to superconductivity. |
| 学科主题 | Materials Science ; Physics |
| 源URL | [http://ir.nimte.ac.cn/handle/174433/20664]  |
| 专题 | 2020专题 2020专题_期刊论文 |
| 作者单位 | Shui, LL (corresponding author), South China Normal Univ, Sch Informat & Optoelect Sci & Engn, Guangzhou 510006, Peoples R China. |
| 推荐引用方式 GB/T 7714 | He, Ri,Jiang, Peiheng,Lu, Yi,et al. Polarity-induced electronic and atomic reconstruction at NdNiO2/SrTiO3 interfaces[J]. PHYSICAL REVIEW B,2020,102(3). |
| APA | He, Ri.,Jiang, Peiheng.,Lu, Yi.,Song, Yidao.,Chen, Mingxing.,...&Zhong, Zhicheng.(2020).Polarity-induced electronic and atomic reconstruction at NdNiO2/SrTiO3 interfaces.PHYSICAL REVIEW B,102(3). |
| MLA | He, Ri,et al."Polarity-induced electronic and atomic reconstruction at NdNiO2/SrTiO3 interfaces".PHYSICAL REVIEW B 102.3(2020). |
入库方式： OAI收割
来源：宁波材料技术与工程研究所
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