Laser-induced solid-solid phase transition in As under pressure: A theoretical prediction

Abstract

In Arsenic a pressure-induced solid-solid phase transition from the A7 into the simple cubic structure has been experimentally demonstrated [Beister et al., Phys. Rev. B 41, 5535 (1990)]. In this paper we present calculations, which predict that this phase transition can also be induced by an ultrashort laser pulse in As under pressure. In addition, calculations for the pressure-induced phase transition are presented. Using density functional theory in the generalized gradient approximation, we found that the pressure-induced phase transition takes place at 26.3 GPa and is accompanied by a volume change "Delta V" = 0.5 bohr^3/atom. The laser-induced phase transition is predicted for an applied pressure of 23.8 GPa and an absorbed laser energy of 2.8 mRy/atom.