Lattice deformation on flat-band modulation in 3D Hopf-linked carbon allotrope: Hopfene

摘要

Flat bands form in a 3D Hopf-linked graphene crystal or a 3D carbon allotrope named Hopfene, which qualitatively differ from bands of only graphenes. This paper discusses carbon-hexagon deformation on the level shift of a flat band via density-functional-theoretical (DFT) analysis to set the flatband level to the Fermi level, viz., to utilize its large density of states for magnetic- and electronic-property research. Tight-binding (TB) analysis is also performed for a comparison with the DFT analysis; here, a qualitative agreement between TB and DFT bands is obtained. The DFT analysis shows an almost linear flatband level shift to the lattice-deformation rate, where electron-interaction effects are included within the Kohn-Sham method. To tune the flatband level so that it fits the Fermi level, a double-heterolike structure is also proposed as a way of hexagon-deformation control.