Abstract
Using a massively parallel computer, we undertake an ab initio investigation of the Si(111)-(7×7) surface reconstruction. Calculation of the total energy of an ∼700 effective atom supercell at an 8 Ry plane wave cutoff allows us to determine (1) the energy difference between the (7×7) and (2×1) reconstructions, (2) the relaxed atomic geometry, (3) the scanning tunneling microscope topographs as a function of bias voltage and (4) the occupied and unoccupied electronic states.
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