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Special Issue:
SPECIAL TOPIC — Superconductivity in nickel oxides
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| SPECIAL TOPIC — Superconductivity in nickel oxides |
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Theoretical investigation of potential superconductivity in Sr-doped La3Ni2O7 at ambient pressure |
| Lei Shi(石磊)1, Ying Luo(罗颖)1, Wei Wu(吴为)1,2,†, and Yunwei Zhang(张云蔚)1,2,‡ |
1 School of Physics, Sun Yat-sen University, Guangzhou 510275, China;
2 Guangdong Provincial Key Laboratory of Magnetoelectric Physics and Devices, Sun Yat-sen University, Guangzhou 510275, China |
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Abstract The recent discovery of pressure-induced superconductivity in La$_{3}$Ni$_{2}$O$_{7}$ has established a novel platform for studying unconventional superconductors. However, achieving superconductivity in this system currently requires relatively high pressures. In this study, we propose a chemical pressure strategy via Sr substitution to stabilize high-$T_{\rm c}$ superconductivity in La$_{3}$Ni$_{2}$O$_{7}$ under ambient conditions. Using density functional theory (DFT) calculations, we systematically investigate the structural and electronic properties of Sr-doped La$_{3-x}$Sr$_{x}$Ni$_{2}$O$_{7}$ ($x= 0.25$, 0.5, 1) at ambient pressure and identify two dynamically stable phases: La$_{2.5}$Sr$_{0.5}$Ni$_{2}$O$_{7}$ and La$_{2}$SrNi$_{2}$O$_{7}$. Our calculations reveal that both phases exhibit metallization of the $\sigma $-bonding bands dominated by Ni-d$_{z^2}$ orbitals - a key feature associated with high-$T_{\rm c} $ superconductivity, as reported in the high-pressure phase of La$_{3}$Ni$_{2}$O$_{7}$. Further analysis using tight-binding models shows that the key hopping parameters in La$_{2.5}$Sr$_{0.5}$Ni$_{2}$O$_{7}$ and La$_{2}$SrNi$_{2}$O$_{7}$ closely resemble those of La$_{3}$Ni$_{2}$O$_{7}$ under high pressure, indicating that strong super-exchange interactions between interlayer Ni-$d_{z^2}$ orbitals are preserved. These findings suggest that the doped phases may provide a promising platform for exploring superconductivity, which requires further experimental validation.
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Received: 04 March 2025
Revised: 25 April 2025
Accepted manuscript online: 29 April 2025
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PACS:
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74.20.Pq
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(Electronic structure calculations)
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74.72.Gh
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(Hole-doped)
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31.15.A-
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(Ab initio calculations)
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| Fund: Y.W. Zhang acknowledges funding from the National Key R&D Program of China (Grant No. 2023YFA1610000), the National Natural Science Foundation of China (Grant No. 12304036), the Open Project of Guangdong Provincial Key Laboratory of Magnetoelectric Physics and Devices (Grant No. 2022B1212010008), the Guangdong Basic and Applied Basic Research Foundation (Grant No. 2023A1515010071), and the Fundamental Research Funds for the Central Universities, Sun Yat-sen University (Grant No. 23xkjc016). W. Wu acknowledges funding from the National Natural Science Foundation of China (Grant Nos. 12494594 and 12274472). |
Corresponding Authors:
Wei Wu, Yunwei Zhang
E-mail: wuwei69@mail.sysu.edu.cn;zhangyunw@mail.sysu.edu.cn
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Cite this article:
Lei Shi(石磊), Ying Luo(罗颖), Wei Wu(吴为), and Yunwei Zhang(张云蔚) Theoretical investigation of potential superconductivity in Sr-doped La3Ni2O7 at ambient pressure 2025 Chin. Phys. B 34 077403
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