Prediction of diamond-like, metallic boron structures

Diamond-like boron crystal structures are predicted employing a decoration scheme, in which the normal and hexagonal diamond frameworks are decorated with extra atoms across the basal plane. The predicted boron crystals can be viewed as isomorphs of αGa structured boron, but have a much higher density of states (DOS) near the Fermi levels. This study may provide a more plausible explanation for the nonmetal–metal transition and the anomalous superconductivity of boron under high pressure.