First-principles study of liquid and amorphous InGeTe2

Based on ab initio molecular dynamics simulations, we generated models of liquid and amorphous InGeTe2 of interest for applications in electronic data storage. The local geometry of Ge and Te atoms in amorphous InGeTe2 is similar to that found in the extensively studied Ge2Sb2Te5 and GeTe phase-change materials already exploited in nonvolatile memory applications. Atoms of In are instead mostly fourfold coordinated in InTe4 tetrahedra, similar to the elementary units of crystalline InTe and In2Te5.