Abstract
Abstract The effects of pressure on the electronic structure and on the bonding properties of Sb are studied by first-principles electronic structure methods. A commensurate approximate structure is used in the calculations for the modulated incommensurate Sb-II phase. It is found that the overlap of s and p bands increases with increasing pressure resulting in pressure-induced metallization of Sb. Analyses based on the electron localization function show that there is no chemical bond between the chain atoms of a previously suggested Sb-II structure. The high total energy of this structure with respect to other structures considered is a result of the absence of this binding.
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