2021/07/26 by Harrison LaBollita, Antía S. Botana, Antia S. Botana · 1 citation
Materials Science · Mathematics · Physics and Astronomy · #Advanced Condensed Matter Physics #Character (mathematics) #Charge (physics) #Condensed matter physics #Cuprate #Doping #Electronic structure #Geometry #Magnetic and transport properties of perovskites and related materials #Materials science #Mathematics #Order (exchange) #Physics #Physics of Superconductivity and Magnetism #Quantum mechanics #Superconductivity #cond-mat.str-el #cond-mat.supr-con
paper · pdf · doi:10.1103/physrevb.104.035148
published as Phys. Rev. B 104, 035148 (2021) · 11 pages, 6 figures
openalex publication_date 2021/07/26 · openalex created_date 2021/08/02 · arxiv created 2021/09/13 · arxiv updated 2021/09/15 · openalex updated_date 2026/08/06
The recent discovery of superconductivity in Sr-doped NdNiO2, with a critical temperature of 10--15 K, suggests the possibility of a new family of nickel-based superconductors. NdNiO2 is the n=\ensuremath∞ member of a larger series of layered nickelates with chemical formula Rn+1NinO2n+2 (R=La, Nd, Pr; n=2,3,\ensuremath⋯,\ensuremath∞). The n=3 member has been experimentally and theoretically shown to be cupratelike and a promising candidate for superconductivity if electron doping could be achieved. The higher-order n=4,5, and 6 members of the series fall directly into the cuprate dome area of filling without the need of doping, thus making them promising materials to study, but have not been synthesized yet. Here, we perform first-principles calculations on hypothetical n=4,5, and 6 structures to study their electronic and magnetic properties and compare them with the known n=\ensuremath∞ and n=3 materials. From our calculations, we find that the cupratelike character of layered nickelates increases from the n=\ensuremath∞ to the n=3 members as the charge transfer energy and the self-doping effect due to R-d bands around the Fermi level gradually decrease.