Abstract
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 α Ga 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.
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