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We use density-functional theory to study the structure of AlSb(001) andGaSb(001) surfaces. Based on a variety of reconstruction models, we constructsurface stability diagrams for AlSb and GaSb under different growth conditions.For AlSb(001), the predictions are in excellent agreement with experimentallyobserved reconstructions. For GaSb(001), we show that previously proposed modelaccounts for the experimentally observed reconstructions under Ga-rich growthconditions, but fails to explain the experimental observations under Sb-richconditions. We propose a new model that has a substantially lower surfaceenergy than all (nx5)-like reconstructions proposed previously and that, inaddition, leads to a simulated STM image in better agreement with experimentthan existing models. However, this new model has higher surface energy thansome of (4x3)-like reconstructions, models with periodicity that has not beenobserved. Hence we conclude that the experimentally observed (1x5) and (2x5)structures on GaSb(001) are kinetically limited rather than at the groundstate.

Structure of AlSb(001) and GaSb(001) Surfaces Under Extreme Sb-rich Conditions