Theoretical study of high-pressure phases of tin

Abstract

High-pressure phases of Sn are investigated with use of the first-principles pseudopotential total-energy method. The T=0 calculations accurately reproduce the structural parameters of the low-pressure modifications \ensuremath{\alpha}-Sn and \ensuremath{\beta}-Sn and predict a transition to either bcc or bct at high pressure. The calculated compression ratio of the body-centered phase at high pressure also agrees well with experiment.