Indiffusion and Chemisorption of B, C, and N on GaAs and InP
Recently we introduced a technique that permits -- for the first time --realistic simulations of atomic motion in systems with covalent or metallic bonding [1–7]. The essential idea is to compute the atomic forces directly from the electronic structure, using the Hellmann-Feynman theorem together with novel Green’s function techniques . The results are found to be in quantitative agreement with the existing experimental measurements (and the best theoretical calculations) of surface relaxation [8,9], chemisorption bond lengths , chemisorption sites [11,12] phonon frequencies , and basic chemical tendencies . The simulations of chemisorption for many chemical species on GaAs and InP have led to a number of interesting and unexpected observations [5–7].
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