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We present a comprehensive computational study on the properties offace-centered cubic and hexagonal chalcogenide Ge2Sb2Te5. We calculate theelectronic structure using density functional theory (DFT); the obtaineddensity of states (DOS) compares favorably with experiments, also lookingsuitable for transport analysis. Optical constants including refraction indexand absorption coefficient capture major experimental features, aside from anenergy shift owed to an underestimate of the band gap that is typical of DFTcalculations. We also compute the phonon DOS for the hexagonal phase, obtaininga speed of sound and thermal conductivity in good agreement with theexperimental lattice contribution. The calculated heat capacity reaches ~ 1.4 x106 J/(m3 K) at high temperature, in agreement with experimental data, andprovides insight into the low-temperature range (< 150 K), where data areunavailable.

Electronic, optical and thermal properties of the hexagonal and fcc Ge2Sb2Te5 chalcogenide from first-principle calculations