Topotactic hydrogen in nickelate superconductors and akin infinite-layer oxides ABO2

• Verfasst von: Si, Liang [VerfasserIn]
• Verfasst von: Xiao, Wen [VerfasserIn]
• Verfasst von: Kaufmann, Josef [VerfasserIn]
• Verfasst von: Tomczak, Jan M. [VerfasserIn]
• Verfasst von: Lu, Yi [VerfasserIn]
• Verfasst von: Zhong, Zhicheng [VerfasserIn]
• Verfasst von: Held, Karsten [VerfasserIn]
• Titel: Topotactic hydrogen in nickelate superconductors and akin infinite-layer oxides ABO2
• Verf.angabe: Liang Si, Wen Xiao, Josef Kaufmann, Jan M. Tomczak, Yi Lu, Zhicheng Zhong, and Karsten Held
• E-Jahr: 2020
• Jahr: 22 April 2020
• Fussnoten: Gesehen am 13.05.2020 ; Im Titel ist die Zahl "2" in ABO2 tiefgestellt
• Titel Quelle: Enthalten in: Physical review letters
• Ort Quelle: College Park, Md. : APS, 1958
• Jahr Quelle: 2020
• Band/Heft Quelle: 124(2020,16) Artikel-Nummer 166402, 7 Seiten
• ISSN Quelle: 1079-7114
• DOI: doi:10.1103/PhysRevLett.124.166402
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1698137729

Abstract

Superconducting nickelates appear to be difficult to synthesize. Since the chemical reduction of ABO3 [rare earth (A), transition metal (B)] with CaH2 may result in both ABO2 and ABO2H, 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 3d9 LaNiO2 is similar to (doped) cuprates, 3d8 LaNiO2H is a two-orbital Mott insulator. Topotactic H might hence explain why some nickelates are superconducting and others are not.