Abstract

The paper proposes a systematic route to flat bands in twisted graphite by introducing interlayer sp3 hybridization, generating a family of moiré-diamond carbon allotropes. Using first-principles calculations and high-throughput tight-binding band-structure screening, the authors identify many metastable structures with in-plane flat conduction or valence bands, and assess their dynamical and elastic stability with DFPT phonons and elastic constants.

Abstract

The paper proposes a systematic route to flat bands in twisted graphite by introducing interlayer sp3 hybridization, generating a family of moiré-diamond carbon allotropes. Using first-principles calculations and high-throughput tight-binding band-structure screening, the authors identify many metastable structures with in-plane flat conduction or valence bands, and assess their dynamical and elastic stability with DFPT phonons and elastic constants.

Abstract

The paper proposes a systematic route to flat bands in twisted graphite by introducing interlayer sp3 hybridization, generating a family of moiré-diamond carbon allotropes. Using first-principles calculations and high-throughput tight-binding band-structure screening, the authors identify many metastable structures with in-plane flat conduction or valence bands, and assess their dynamical and elastic stability with DFPT phonons and elastic constants.

Abstract

The paper proposes a systematic route to flat bands in twisted graphite by introducing interlayer sp3 hybridization, generating a family of moiré-diamond carbon allotropes. Using first-principles calculations and high-throughput tight-binding band-structure screening, the authors identify many metastable structures with in-plane flat conduction or valence bands, and assess their dynamical and elastic stability with DFPT phonons and elastic constants.