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Combined static and molecular dynamics first-principles calculations are usedto identify a direct structural link between the metastable crystalline andamorphous phases of Ge2Sb2Te5. We find that the phase transition is driven bythe displacement of Ge atoms along the rocksalt [111] direction from thestable-octahedron to high-energy-unstable tetrahedron sites close to theintrinsic vacancy regions, which give rise to the formation of local 4-foldcoordinated motifs. Our analyses suggest that the high figures of merit ofGe2Sb2Te5 are achieved from the optimal combination of intrinsic vacanciesprovided by Sb2Te3 and the instability of the tetrahedron sites provided byGeTe.

Atomistic origins of the phase transition mechanism in Ge2Sb2Te5