GeTe is a prototypical phase change material of high interest for applications in optical and electronic nonvolatile memories. We present an interatomic potential for the bulk phases of GeTe, which is created using a neural network (NN) representation of the potential-energy surface obtained from reference calculations based on density functional theory. It is demonstrated that the NN potential provides a close to ab initio quality description of a number of properties of liquid, crystalline, and amorphous GeTe. The availability of a reliable classical potential allows addressing a number of issues of interest for the technological applications of phase change materials, which are presently beyond the capability of first-principles molecular dynamics simulations.

We present extensive modeling of the amorphous silica surface, aimed at connecting its structural and chemical features. $\beta$-cristobalite surfaces are initially studied to model the hydroxylated surfaces. A model reconstruction of the (111) surface is used to define a path leading to the formation of two-membered silicon rings upon dehydroxylation. Subsequently, a realistic model of the amorphous dehydroxylated (dry) surface is produced, by full ab initio annealing of an initial model generated by classical simulation. The presence of surface two-membered silicon rings emerges naturally. A calculation of IR activity yields an associated peak doublet in agreement with experimental data.

Structural and electronic properties of various solid-state phases of gallium have been studied by means of first-principles total-energy calculations. Our results confirm that while the ground state α phase is characterized by the notable coexistence of metallic and covalent characters, the other phases are totally metallic. We predict that a phase transition from GaII to fcc should be observable at pressure ∼150 kbar.

We computed the Raman spectrum of cubic and amorphous Ge2Sb2Te5 (GST) by ab initio phonons and an empirical bond polarizability model. Models of the amorphous phase were generated by quenching from the melt by means of ab initio molecular dynamics simulations. The calculated spectra are in good agreement with experimental data which confirms the reliability of the models of the amorphous phase emerged from the simulations. All the features of the spectrum in both crystalline and amorphous GST can be assigned to vibrations of defective octahedra. The calculations reveal that the polarizability of the Sb-Te is much higher than that of Ge-Te bonds and of Ge-Ge/Sb wrong bonds resulting in a much lower Raman response of tetrahedra which are made of Ge-Te and wrong bonds. As a consequence and as opposed to amorphous GeTe, the signatures of tetrahedra in the Raman spectrum of amorphous GST are hidden by the larger Raman cross section of defective octahedra.

We computed the thermal conductivity ($\kappa$) of amorphous GeTe by means of classical molecular dynamics and lattice dynamics simulations. GeTe is a phase change material of interest for applications in nonvolatile memories. An interatomic potential with close-to-ab initio accuracy was used as generated by fitting a huge ab initio database with a neural network method. It turns out that the majority of heat carriers are nonpropagating vibrations (diffusons), the small percentage of propagating modes giving a negligible contribution to the total value of $\kappa$. This result is in contrast with the properties of other amorphous semiconductors such as Si for which nonpropagating and propagating vibrations account for about one half of the value of $\kappa$ each. This outcome suggests that the value of $\kappa$ measured for the bulk amorphous phase can be used to model the thermal transport of GeTe and possibly of other materials in the same class also in nanoscaled memory devices. Actually, the contribution from propagating modes, which may endure ballistic transport at the scale of 10–20 nm, is negligible.