  Combined static and molecular dynamics first-principles calculations are used
to identify a direct structural link between the metastable crystalline and
amorphous phases of Ge2Sb2Te5. We find that the phase transition is driven by
the displacement of Ge atoms along the rocksalt [111] direction from the
stable-octahedron to high-energy-unstable tetrahedron sites close to the
intrinsic vacancy regions, which give rise to the formation of local 4-fold
coordinated motifs. Our analyses suggest that the high figures of merit of
Ge2Sb2Te5 are achieved from the optimal combination of intrinsic vacancies
provided by Sb2Te3 and the instability of the tetrahedron sites provided by
GeTe.
