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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Momentum-dependent electron-phonon coupling, enabled by Hubbard-corrected Fermi surface, is the leading driver of the charge density wave in quasi-1D ZrTe3.
Non-perturbative anharmonic first-principles calculations establish that the CDW in CsV3Sb5 is three-dimensional, triggered by L-point phonon instability from electron-phonon coupling, with anharmonic melting explaining the experimental transition temperature and absence of observed softening.
Helium diffraction at keV energies through freestanding graphene enters a strong-coupling regime with phonon-induced phase spread beyond the Debye-Waller factor, retained for hydrogen; supported by experiment and regime-independent simulations.
Misfit layer compounds enable tunable electron doping in NbSe2 monolayers via La/Pb alloying in the rocksalt layer, producing rigid Fermi level shifts while preserving the 2D electronic structure, as verified by DFT and ARPES.
X-ray SHG in diamond becomes bulk-dominated by 1000 eV as the quadrupole response grows, with highest surface sensitivity near the carbon K-edge.
All-electron QSGW implementation in NAO framework for molecules and solids, with benchmarks showing consistency to established reference results.
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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Fermi surface geometry and momentum dependent electron-phonon coupling drive the charge density wave in quasi-1D ZrTe$3$
Momentum-dependent electron-phonon coupling, enabled by Hubbard-corrected Fermi surface, is the leading driver of the charge density wave in quasi-1D ZrTe3.
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Phonon collapse and anharmonic melting of the 3D charge-density wave in kagome metals
Non-perturbative anharmonic first-principles calculations establish that the CDW in CsV3Sb5 is three-dimensional, triggered by L-point phonon instability from electron-phonon coupling, with anharmonic melting explaining the experimental transition temperature and absence of observed softening.
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Atom diffraction in the strong-coupling regime
Helium diffraction at keV energies through freestanding graphene enters a strong-coupling regime with phonon-induced phase spread beyond the Debye-Waller factor, retained for hydrogen; supported by experiment and regime-independent simulations.
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Tuning the Charge Transfer of Transition Metal Dichalcogenides via Misfit Layer Compounds
Misfit layer compounds enable tunable electron doping in NbSe2 monolayers via La/Pb alloying in the rocksalt layer, producing rigid Fermi level shifts while preserving the 2D electronic structure, as verified by DFT and ARPES.
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The Surface Sensitivity of X-ray Second Harmonic Generation as a Function of Energy
X-ray SHG in diamond becomes bulk-dominated by 1000 eV as the quadrupole response grows, with highest surface sensitivity near the carbon K-edge.
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All-electron Quasiparticle Self-consistent GW for Molecules and Periodic Systems within the Numerical Atomic Orbital Framework
All-electron QSGW implementation in NAO framework for molecules and solids, with benchmarks showing consistency to established reference results.