Based on ab initio molecular dynamics simulations, we investigated the structural, electronic
and vibrational properties of cubic and amorphous Ge 2 Sb 2 Te 5 (GST) phase change …

We computed the Raman spectrum of amorphous GeTe by ab initio simulations and
empirical bond polarizability models. The calculated spectrum is in very good agreement …

Aging is a common feature of the glassy state. In the case of phase-change chalcogenide
alloys the aging of the amorphous state is responsible for an increase of the electrical …

The pressure-driven collapse in the structure of network-forming materials will be
considered in the gigapascal (GPa) regime, where the development of in situ high-pressure …

The full set of partial structure factors for glassy germania, or GeO 2, were accurately
measured by using the method of isotopic substitution in neutron diffraction in order to …

The structure of AF-ZrF4 system (A+= Li+, Na+, K+) compounds in the liquid state is studied
using an approach combining EXAFS spectroscopy with molecular dynamics simulations. A …

First-principles molecular dynamics calculations of the structural, elastic, vibrational and
electronic properties of amorphous Al 2 O 3, in a system consisting of a supercell of 80 …

Using a density-functional framework, we investigate the vibrational spectra of vitreous SiO 2
to determine to what extent these spectra provide information about the medium-range …

We present a combined study based on the experimental measurements of an infrared (IR)
dielectric function and first-principles calculations of IR spectra and the vibrational density of …

In this work we study the high-pressure behaviour of liquid and glassy GeO 2 by means of
molecular dynamics simulations. The interaction potential, which includes dipole …