First-principles calculation of lattice thermal conductivity in crystalline phase change materials: GeTe, Sb2Te3, and Ge2Sb2Te5
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Knowledge of the atomic-level structure is key to understanding and predicting properties of materials. X-ray diffraction (XRD) is the methods of choice for structures containing well-defined long-range order. However, many materials contain various degree ...
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The majority of interactions in solids strongly depend on the interatomic distances. The application of pressure changes the lattice parameters and modifies the electronic and the phononic energy spectra of a material avoiding some of the undesirable effec ...
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The amorphous structure of the phase change material Ge2Sb2Te5 (GST) has been the object of controversial structural models. By employing first-principles molecular dynamics within density functional theory, we are able to obtain quantitative agreement wit ...
The high-pressure synthesis and incommensurately modulated structure are reported for the new compound Sr2Pt8-xAs, with x = 0.715 (5). The structure consists of Sr2Pt3 As layers alternating with Pt-only corrugated grids. Ab initio calculations predict a me ...
Density functional perturbation theory is used to study the phonon dispersion relations at the (111) surface of the topological insulator Sb2Te3. Inelastic Helium atom scattering experiments at the (111) surface of the similar Bi2Se3 topological insulator ...
Nanowires made of chalcogenide alloys are of interest for use in phase-change nonvolatile memories. For this application, insights into the thermal properties of such nanowires and, in particular, into the crystallization kinetics at the atomic level are c ...