A buckled hexagonal Fe2S2 single layer with beta-CuI structure forms via thermal phase transformation from mackinawite, observed by STM and LEED and supported by DFT calculations.
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A new algorithm applies Hubbard U corrections to electron-phonon g matrices via finite-displacement DFT+U, applied to 20% hole-doped LaNiO2 and strained RuO2, finding modest coupling increase insufficient for observed Tc in nickelates but stabilization and reduced coupling in ruthenates.
Hole doping at x ≈ 0.4 in La3-xSrxNi2O7 produces nearly perfect Fermi-surface nesting at Q = (π, π), raising the superconducting eigenvalue to experimentally accessible levels at ambient pressure.
Contracting truncated spherical waves into NAOs via kinetic trace minimization produces systematically improvable basis sets with good accuracy and transferability for DFT properties in molecules and bulk systems.
Meta-GGA functionals overestimate magnetic moments in bcc Cr and destabilize the incommensurate SDW relative to the commensurate AF state.
citing papers explorer
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Emergence of a non-bulk hexagonal Fe$_2$S$_2$ single layer via phase transformation
A buckled hexagonal Fe2S2 single layer with beta-CuI structure forms via thermal phase transformation from mackinawite, observed by STM and LEED and supported by DFT calculations.
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Hubbard-$U$-corrected electron-phonon interactions in strongly correlated materials via the finite-displacement method
A new algorithm applies Hubbard U corrections to electron-phonon g matrices via finite-displacement DFT+U, applied to 20% hole-doped LaNiO2 and strained RuO2, finding modest coupling increase insufficient for observed Tc in nickelates but stabilization and reduced coupling in ruthenates.
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Nearly perfect Fermi surface nesting in hole-doped La$_3$Ni$_2$O$_7$ enables bulk superconductivity without pressure or strain
Hole doping at x ≈ 0.4 in La3-xSrxNi2O7 produces nearly perfect Fermi-surface nesting at Q = (π, π), raising the superconducting eigenvalue to experimentally accessible levels at ambient pressure.
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Systematically Improvable Numerical Atomic Orbital Basis Using Contracted Truncated Spherical Waves
Contracting truncated spherical waves into NAOs via kinetic trace minimization produces systematically improvable basis sets with good accuracy and transferability for DFT properties in molecules and bulk systems.
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A first-principles study of bcc chromium beyond the generalized gradient approximation (GGA)
Meta-GGA functionals overestimate magnetic moments in bcc Cr and destabilize the incommensurate SDW relative to the commensurate AF state.