Structural fingerprints of electronic change in the phase-change-material: Ge2Sb2Te5

In this paper, we generate a-Ge2Sb2Te5 models via ab initio molecular dynamic simulations, track the dynamic changes of network at 500 K, and correlate the structural changes in the course of the simulation with changes in electronic structure. Considerable fluctuations of the electronic gap are observed even for a model in equilibrium. We compare our study to experiments and other simulations. (C) 2010 American Institute of Physics. [doi:10.1063/1.3516039]