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We study the electronic properties of the glide set of dislocations indiamond from first principles using hybrid exchange correlation functionals andfind that the atomic-scale dislocation core states give rise to a prototypicalone-dimensional (1D) band structure, i.e. natural quantum wires. The positionand character of the core states varies strongly with local structure, wheremixed dislocations with dangling bonds exhibit a 1D metallic band with acharacteristic 1D density of states ($1/\sqrt{E})$. This 1D Fermi gas isspatially localized to single atomic diameter orbital chain along thedislocation core. When the dangling bonds within the core are reconstructed,the 1D metallic band disappears. In contrast, pure edge dislocations in diamondreveal a 1D semiconductor with a direct band gap of 3.0 eV. These calculationsprovide a possible explanation to the long standing observation of a blueluminescence band correlated with dislocations in diamond. This opens the doorto using dislocations as 1D quantum phases with functional (electronic andoptical) properties arising from the atomic-scale core states.

Dislocations as natural quantum wires in Diamond