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Surface reconstructions of submonolayer InAs grown on GaAs(001) are investigated using ab initio pseudopotential calculations. Decreasing As chemical potential, calculated formation energies as a function of As chemical potential reveals that the surface reconstructions change from (4 × 3) with one In‐As and two As dimers at InAs coverage θ = 0.71 monolayer (ML) to (2 × 4) at θ = 1.38 ML via c(4...
The polytypism in AlN is theoretically investigated using ab initio pseudopotential, empirical interatomic potential, and Monte Carlo simulation. In bulk form, 2H‐AlN is stable without polytypes because of its large energy profit to 3C, 6H, and 4H structures. On the Si(001) substrate, the AlN thin films varies their structures from 3C at the film thickness h ≤ 4 monolayers (MLs) to (0001)‐oriented...
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