  We present a comprehensive computational study on the properties of
face-centered cubic and hexagonal chalcogenide Ge2Sb2Te5. We calculate the
electronic structure using density functional theory (DFT); the obtained
density of states (DOS) compares favorably with experiments, also looking
suitable for transport analysis. Optical constants including refraction index
and absorption coefficient capture major experimental features, aside from an
energy shift owed to an underestimate of the band gap that is typical of DFT
calculations. We also compute the phonon DOS for the hexagonal phase, obtaining
a speed of sound and thermal conductivity in good agreement with the
experimental lattice contribution. The calculated heat capacity reaches ~ 1.4 x
106 J/(m3 K) at high temperature, in agreement with experimental data, and
provides insight into the low-temperature range (< 150 K), where data are
unavailable.
