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Calculated high pressure crystal structure transformations for phosphorus
Author(s) -
Ahuja Rajeev
Publication year - 2003
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200301569
Subject(s) - hexagonal crystal system , density functional theory , stability (learning theory) , tin , crystal structure , phase (matter) , simple (philosophy) , materials science , structural stability , crystallography , crystal structure prediction , computational chemistry , condensed matter physics , chemistry , physics , quantum mechanics , structural engineering , computer science , metallurgy , philosophy , epistemology , machine learning , engineering
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).