Aset of structural properties of liquid GeSe2 are calculated by using first-principles molecular dynamics and including, for the first time, van derWaals dispersion forces. None of the numerous atomic-scale simulations performed in the past on this prototy ...
We show that constant-Fermi-level ab initio molecular dynamics can be used as a computer-based tool to reveal and control relevant defects in semiconductor materials. In this scheme, the Fermi level can be set at any position within the band gap during the ...
A transient thermal regime is achieved in glassy GeTe4 by first-principles molecular dynamics following the recently proposed ''approach-to-equilibrium'' methodology. The temporal and spatial evolution of the temperature do comply with the time-dependent s ...
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 ...
We develop a method to determine redox levels of half reactions through the use of ab initio molecular dynamics evolving at constant Fermi energy. This scheme models the effect of an electrode by controlling the charge transfer between the single-particle ...
We employ constant-Fermi-level ab initio molecular dynamics to investigate defects at the InGaAs/oxide interface upon inversion. We adopt a substoichiometric amorphous model for modelling the structure at the interface and investigate the formation of defe ...
The structure of glassy GeSe9 was investigated by combining neutron diffraction with density-functional-theory-based first-principles molecular dynamics. In the simulations, three different models of N = 260 atoms were prepared by sampling three independen ...
