Ab initio simulation of the rhombohedral-to-simple-cubic transition in arsenic

Durandurdu M.

PHYSICAL REVIEW B, cilt.72, 2005 (SCI İndekslerine Giren Dergi) identifier identifier


The pressure-induced phase transition of arsenic is investigated using an ab initio constant-pressure relaxation technique. A transition from the rhombohedral structure to a simple cubic structure is successfully reproduced through the simulation. The transition is found to be accompanied by a volume reduction of 3.2%.