来源 Zotero
作者 Ying Gao
arXiv / 出版方 本批次暂无数据。
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发布日期 2025-01-01
研究范式 未知
样品形态 未知

摘要

Topotactical Hydrogen Induced Single-Band d -Wave Superconductivity in La2 NiO 4

材料

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方法

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关键词

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亮点

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结论

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主要论断

  • Topotactic hydrogen intercalation in La2NiO4 converts Ni2+ (3d8) to Ni+ (3d9), creating a single-band dx2-y2 system analogous to cuprate parent compounds.
    • 证据: DFT shows H at out-of-plane site is more stable; forms OH-,Band structure shows only dx2-y2 band at Fermi level; dz2 band shifts down,DMFT shows half-filled dx2-y2 band with large renormalization
  • H-La2NiO4 can exhibit d-wave superconductivity with Tc up to 20 K under 15% hole doping, as predicted by DΓA.
    • 证据: DΓA calculations show leading d-wave eigenvalue approaching 1 at low temperature for n=0.85 and n=0.80,Fermi surface evolution with doping consistent with cuprate-like behavior

研究流程

  • structural_relaxation_and_aimd — H intercalation is stable and donates an electron, converting Ni2+ to Ni+.
    • 材料: La2NiO4 unit cell with intercalated H
    • 方法: DFT structural relaxation (VASP, GGA-PBE); Ab initio molecular dynamics (AIMD) at 300K
    • 观察: H forms OH- with out-of-plane O; H-O bond length 0.99 Å (DFT), 0.99–1.05 Å (AIMD)
  • electronic_structure_calculations — H-La2NiO4 is a single-band Mott insulator analogous to cuprates and can host d-wave superconductivity.
    • 材料: H-La2NiO4 (lowest energy structure)
    • 方法: DFT+U (U=2.8–2.92 eV from cRPA); Wannier projection; DMFT (continuous-time QMC); DΓA for superconductivity
    • 观察: Single-band dx2-y2 Fermi surface emerges; dz2 band shifts down; DMFT shows half-filled dx2-y2 band with effective mass m*/me ≈3.3; DΓA predicts d-wave superconductivity under ≈15% hole doping with Tc up to 20K