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Recent years have brought forth an ever-increasing number of predicted carbon allotropes. In the spirit of Heimann's original categorization scheme for carbon-only materials, we here report an ab initio method to create triangular (ternary) maps based on their valence-orbital mixing. These maps group together allotropes of similar electronic structure––and, hence, physical properties––and can thus...
Utilizing first-principles electronic-structure calculations, we present the chemical-bonding analyses of hypothetical carbon allotropes based on tetrahedral structure motifs such as T-carbon, TY-carbon and T-graphene. While previous publications on these novel allotropes have dealt with ab initio phonon, band structure and DOS calculations, the focus of this work is the partitioning of the band-structure...
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