Journal
PHYSICAL REVIEW X
Volume 10, Issue 1, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevX.10.011024
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Funding
- Materials Sciences and Engineering Division, Basic Energy Sciences, Office of Science, U.S. Department of Energy
- ASU
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The recent observation of superconductivity in hole-doped NdNiO2 has generated considerable attention. The similarities and differences between this infinite-layer nickelates and cuprates are still an open question. To address this issue we derive, via-principles calculations, essential facts related to the electronic structure and magnetism of RNiO2 (R = La, Nd) in comparison to their cuprate analog CaCuO2. From this detailed comparison, we find that RNiO2 are promising as cuprate analogs. Besides the much larger d - p energy splitting, and the presence of R 5d states near the Fermi energy in the parent compound, all other electronic-structure parameters seem to be favorable in the context of superconductivity as inferred from the cuprates. In particular, the large value of the longer-range hopping t' and the e(g) energy splitting are similar to those obtained in cuprates. Doping further acts to increase the cupratelike character of these nickelates by suppressing the self-doping effect of the R 5d bands.
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