Prediction of topological insulating behavior in crystalline Ge-Sb-Te

We report a discovery, through first-principles calculations, that crystalline Ge-Sb-Te (GST) phase-change materials exhibit the topological insulating property. Our calculations show that the materials become topological insulator or develop conducting surfacelike interface states depending on the layer stacking sequence. It is shown that the conducting interface states originate from topological insulating Sb₂Te₃ layers in GSTs and can be crucial to the electronic property of the compounds. These interface states are found to be quite resilient to atomic disorders but sensitive to the uniaxial strains. We presented the mechanisms that destroy the topological insulating order in GSTs and investigated the role of Ge migration that is believed to be responsible for the amorphorization of GSTs.