Renewed focus on the P-Si system due to its potential application in quantum computing and self-directed growth of molecular wires, has led us to study structural changes induced by P upon placement on Si(001)-p(2 × 1). Using first-principles density functional theory (DFT) based pseudopotential method, we have performed calculations for P-Si(001) system, starting from an isolated P atom on the surface, and systematically increasing the coverage up to a full monolayer. An isolated P atom can favorably be plac…
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