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Calculated high pressure crystal structure transformations for phosphorus

In this paper we have studied the structural stability of the sp bonded element, P, by means of the first principles calculations. The theoretical calculations made use of a full potential linear muffin‐tin orbital (FPLMTO) method adopting the local density approximation to the density functional theory. We reproduce the observed crystallographic phase stability of P as a function of compression. Our results confirm the recent experimental finding of Akahama et al. We have also proposed a new structure for an experimentally reported unidentified intermediate phase in between simple cubic and simple hexagonal phase. This new structure is similar to what has been observed for Si. We have explained the stability of different phases under pressure using our calculated density of states (DOS).