Impact of the local atomic structure on the thermal conductivity of amorphous Ge2Sb2Te5

Thermal properties are expected to be sensitive to the network topology, and however, no clearcut information is available on how the thermal conductivity of amorphous systems is affected by details of the atomic structure. To address this issue, we use as a target system a phase-change amorphous material (i.e., Ge2Sb2Te5) simulated by first-principles molecular dynamics combined with the approach-to-equilibrium molecular dynamics technique to access the thermal conductivity. Within the density-functional theory, we employed two models sharing the same exchange-correlation functional but differing in the pseudopotential (PP) implementation [namely, Trouiller-Martins (TM) and Goedecker, Teter, and Hutter (GTH)]. They are both compatible with experimental data, and however, the TM PP construction results in a Ge tetrahedral environment largely predominant over the octahedral one, although the proportion of tetrahedra is considerably smaller when the GTH PP is used. We show that the difference in the local structure between TM and GTH models impacts the vibrational density of states while the thermal conductivity does not feature any appreciable sensitivity to such details. This behavior is rationalized in terms of extended vibrational modes.