Polarity-induced electronic and atomic reconstruction at NdNiO2/SrTiO3 interfaces

doi:10.1103/PhysRevB.102.035118

CORC > 宁波材料技术与工程研究所 > 中国科学院宁波材料技术与工程研究所 > 2020专题

	Polarity-induced electronic and atomic reconstruction at NdNiO2/SrTiO3 interfaces
	He, Ri; Jiang, Peiheng; Lu, Yi; Song, Yidao; Chen, Mingxing; Jin, Mingliang; Shui, Lingling; Zhong, Zhicheng
刊名	PHYSICAL REVIEW B
	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
内容类型	期刊论文
源URL	[http://ir.nimte.ac.cn/handle/174433/20664]
专题	2020专题
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).