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.
Corso, Computational Materials Science 95, 337 (2014)
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First-principles calculations identify a C2/m intermediate phase linking achiral Immm and chiral C2 structures in NbOX2, with electric fields shown to lift enantiomer degeneracy for selective handedness control.
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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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Emergent chirality and enantiomeric selectivity in layered NbOX$_2$ crystals
First-principles calculations identify a C2/m intermediate phase linking achiral Immm and chiral C2 structures in NbOX2, with electric fields shown to lift enantiomer degeneracy for selective handedness control.