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Validity of DFT+U band gaps in all its known functional forms

cond-mat.str-el · 2026-04-28 · unverdicted · novelty 7.0

DFT+U single-particle eigenvalue gaps match fundamental gaps from total energy differences for perfect crystals but fail for defects and molecules, proven analytically for every published functional variant.

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Showing 2 of 2 citing papers.

  • Enhanced $s^\pm$-wave superconductivity in electron-doped La$_3$Ni$_2$O$_7$ cond-mat.supr-con · 2026-05-17 · conditional · none · ref 57 · 2 links

    Electron doping enhances s±-wave superconductivity in bulk La3Ni2O7 and its heterostructure with La3Al2O7, yielding highest Tc in the underdoped heterostructure via inter-orbital d_x2-y2 and d_z2 cooperation.

  • Validity of DFT+U band gaps in all its known functional forms cond-mat.str-el · 2026-04-28 · unverdicted · none · ref 4

    DFT+U single-particle eigenvalue gaps match fundamental gaps from total energy differences for perfect crystals but fail for defects and molecules, proven analytically for every published functional variant.