First-principles study of the Pr-doped bilayer nickelate La3Ni2O7
Zihao Huo, Peng Zhang, Haoliang Shi, Xiaochun Yan, Defang Duan, Tian Cui
DOI 10.1103/PhysRevB.111.195118 · Physical Review B
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Abstract
Recently, the Pr-doped Ruddlesden-Popper (RP) phase of bilayer nickelate La3Ni2O7 has been reported to exhibit a superconducting transition temperature (Tc) of 82.5 K and a superconducting volume fraction of about 57% at high pressure. However, the effect of Pr doping on La3Ni2O7 remains unclear. Here, we studied the crystal structures and electronic properties of Pr-doped La3Ni2O7 at 0 and 15 GPa based on the first-principles calculations to explore the doping effect of Pr. Our findings indicate that the praseodymium atoms prefer to occupy the outer La-O layers site. We then investigated the evolution of crystal structures in both the ambient pressure phase and the high-pressure phase of La3Ni2O7 as a function of doping concentration, revealing inconsistent trends in their evolution with increasing doping levels. Finally, by fitting the bilayer two-orbital model, we propose that doping Pr may reduce the required pressure for the superconductivity of La3Ni2O7. These results not only can help the further experimental search of RP phase nickelate at lower pressure, but also provide a helpful guide for understanding the effect of chemical pressure in an isovalent-doped RP phase nickelate superconductor.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| La3Ni2O7 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 80 | 14 GPa | onset |
| La2PrNi2O7 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 82.5 | 15 GPa | onset |
| La2PrNi2O7 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 60 | 15 GPa | zero_resistance |
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