We report a density-functional theory treatment of phosphorus ␦-doped silicon. Using large asymmetric unit cells with up to 800 atoms, we obtain first-principles doping potentials, band energies, and donor-electron distributions. The explicit and nonempirical description of both valence and donor electrons improves upon previous models of this system. The effects of overlapping ␦-doping potentials in smaller systems are adequately captured using a uniform band alignment shift.Delta doping describes the process in which the placement of dopant atoms is limited to a narrow plane in the host material. 1,2 This creates an approximately V-shaped doping potential in the plane-perpendicular direction, in which electron or hole carriers are trapped to form two-dimensional gases with a number of technologically useful properties. 3,4 Phosphorus ␦-doped silicon is particularly interesting for its relevance to nanoelectronic device fabrication including the possibility of quantum computers. 5-7 Various prototype Si:P devices are currently being developed 5,[8][9][10][11][12][13][14][15] in which patterned ␦-doped layers form conducting leads and gate electrodes. These developments warrant and motivate detailed theoretical studies into the baseline electronic properties of phosphorus ␦-doped silicon. A particular difficulty of this