Topotactic Hydrogen in Nickelate Superconductors and Akin Infinite-Layer Oxides ABO(2)

doi:10.1103/PhysRevLett.124.166402

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	Topotactic Hydrogen in Nickelate Superconductors and Akin Infinite-Layer Oxides ABO(2)
	Si, Liang ; Xiao, Wen ; Kaufmann, Josef ; Tomczak, Jan M.; Lu, Yi ; Zhong, Zhicheng ; Held, Karsten
刊名	PHYSICAL REVIEW LETTERS
	2020
卷号	124 期号:16
关键词	ELECTRONIC-STRUCTURE CALCULATIONS EPITAXIAL THIN-FILMS TRANSITION HYDRIDE DYNAMICS BA
DOI	10.1103/PhysRevLett.124.166402
英文摘要	Superconducting nickelates appear to be difficult to synthesize. Since the chemical reduction of ABO(3) [rare earth (A), transition metal (B)] with CaH2 may result in both ABO(2) and ABO(2)H, we calculate the topotactic H binding energy by density functional theory (DFT). We find intercalating H to be energetically favorable for LaNiO2 but not for Sr-doped NdNiO2. This has dramatic consequences for the electronic structure as determined by DFT + dynamical mean field theory: that of 3d(9) LaNiO2 is similar to (doped) cuprates, 3d(8) LaNiO2 H is a two-orbital Mott insulator. Topotactic H might hence explain why some nickelates are superconducting and others are not.
学科主题	Physics
内容类型	期刊论文
源URL	[http://ir.nimte.ac.cn/handle/174433/19773]
专题	2020专题
作者单位	1.Held, K (corresponding author), Vienna Univ Technol, Inst Solid State Phys, A-1040 Vienna, Austria. 2.Zhong, ZC (corresponding author), Chinese Acad Sci, NIMTE, Key Lab Magnet Mat & Devices, Ningbo 315201, Peoples R China. 3.Zhong, ZC (corresponding author), Chinese Acad Sci, NIMTE, Zhejiang Prov Key Lab Magnet Mat & Applicat Techn, Ningbo 315201, Peoples R China. 4.Zhong, ZC (corresponding author), Univ Chinese Acad Sci, China Ctr Mat Sci & Optoelect Engn, Beijing 100049, Peoples R China.
推荐引用方式 GB/T 7714	Si, Liang,Xiao, Wen,Kaufmann, Josef,et al. Topotactic Hydrogen in Nickelate Superconductors and Akin Infinite-Layer Oxides ABO(2)[J]. PHYSICAL REVIEW LETTERS,2020,124(16).
APA	Si, Liang.,Xiao, Wen.,Kaufmann, Josef.,Tomczak, Jan M..,Lu, Yi.,...&Held, Karsten.(2020).Topotactic Hydrogen in Nickelate Superconductors and Akin Infinite-Layer Oxides ABO(2).PHYSICAL REVIEW LETTERS,124(16).
MLA	Si, Liang,et al."Topotactic Hydrogen in Nickelate Superconductors and Akin Infinite-Layer Oxides ABO(2)".PHYSICAL REVIEW LETTERS 124.16(2020).