Abstract
We propose a new substitutional impurity complex in diamond composed of a lithium atom that is tetrahedrally coordinated by four nitrogen atoms (LiN(4)). Density functional calculations are consistent with the hydrogenic impurity model, both supporting the prediction that this complex is a shallow donor with an activation energy of 0.27±0.06 eV. Three paths to the experimental realization of the LiN(4) complex in diamond are proposed and theoretically analyzed.
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