# Physical properties of a GeS 2 glass using approximate ab initio molecular dynamics

@article{Blaineau2003PhysicalPO,
title={Physical properties of a GeS 2 glass using approximate ab initio molecular dynamics},
author={S'ebastien Blaineau and Philippe Jund and David Alan Drabold},
journal={Physical Review B},
year={2003},
volume={67},
pages={094204}
}
• Published 3 February 2003
• Materials Science
• Physical Review B
With the use of ab initio based molecular dynamics simulations we study the structural, dynamical and electronic properties of glassy g-GeS 2 at room temperature. From the radial distribution function we find nearest neighbor distances almost identical to the experimental values and the static structure factor is close to its experimental counterpart. From the Ge-S-Ge bond angle distribution we obtain the correct distribution of corner and edge-sharing GeS 4 tetrahedra. Concerning the dynamical…
37 Citations

## Figures from this paper

Ab initio molecular dynamics study of GeS2: from the crystal to the glass
• Materials Science
• 2007
Using density-functional molecular dynamics simulations we analysed the different steps that permit us to create a glass starting from a crystal in the case of GeS2. Thus we studied, mainly from a
Electronic structure of amorphous germanium disulfide via density-functional molecular dynamics simulations
• Physics
• 2004
Using density functional molecular dynamics simulations we study the electronic properties of glassy g-GeS$_2$. We compute the electronic density of states, which compares very well with XPS
Vibrational signature of broken chemical order in a GeS2 glass: a molecular dynamics simulation
• Chemistry
• 2004
Using density-functional molecular dynamics simulations, we analyze the broken chemical order in a ${\mathrm{GeS}}_{2}$ glass and its impact on the dynamical properties of the glass through the
Simulation of physical properties of the chalcogenide glass As 2 S 3 using a density-functional-based tight-binding method
• Materials Science
• 2004
We have used a density-functional-based tight-binding method in order to create structural models of the canonical chalcogenide glass, amorphous ${\mathrm{As}}_{2}{\mathrm{S}}_{3}.$ The models range
Influence of the cooling rate on the glass transition temperature and the structural properties of glassy GeS2: an ab initio molecular dynamics study
• Materials Science, Physics
• 2007
Using density-functional molecular dynamics simulations we analysed the effects of the cooling rate on the physical properties of GeS2 chalcogenide glasses. Liquid samples were cooled linearly in
Local structure of technologically modified g-GeS2: resonant Raman and absorption edge spectroscopy combined with ab initio calculations
• Chemistry
• 2005
We have used resonant Raman and absorption edge spectroscopy together with first-principle calculations in order to study the structure of GeS2 glasses (g-GeS2). The glasses were prepared under
Establishing the structure of GeS(2) at high pressures and temperatures: a combined approach using x-ray and neutron diffraction.
• Materials Science
Journal of physics. Condensed matter : an Institute of Physics journal
• 2009
A method is described for correcting x-ray diffraction data taken in situ under high pressure, high temperature conditions for a cylindrical sample, container and gasket geometry with a parallel incident beam and with a scattered beam that is defined using an oscillating radial collimator.

## References

SHOWING 1-10 OF 56 REFERENCES
Ab initio molecular-dynamics study of the structural, vibrational, and electronic properties of glassy GeSe2.
• Physics
Physical review. B, Condensed matter
• 1996
The network topology of the model is analyzed through partial pair correlations, angle distributions, partial static structure factors, and ring structures, and the localization of the electronic states is analyzed.
Ab initio multicenter tight-binding model for molecular-dynamics simulations and other applications in covalent systems.
• Chemistry, Physics
Physical review. B, Condensed matter
• 1989
A new, approximate method has been developed for computing total energies and forces for a variety of applications including molecular-dynamics simulations of covalent materials based on density-functional theory within the pseudopotential scheme.
Short- and intermediate-range structure of liquid GeSe2
• Materials Science
• 2001
First-principles molecular dynamics simulations are carried out to study the structural properties of liquid GeSe2. We use a generalized gradient approximation for the exchange and correlation
Optical gaps from ‘mean’ bond energy in Ge1−x S x and Ge k Sb m S n non-crystalline solids
• Physics
• 1982
Abstract An attempt has been made to evaluate the optical gaps in Ge1-x S x and Ge k Sb m S n glassy systems using Manca's relation and the bond statistics of various models. The best agreement
Temperature and Pressure Dependence of Raman Scattering in Amorphous GeS2
• Chemistry
• 1999
The evolution of the Raman spectrum of amorphous GeS2 is reported over wide temperature (300 to 1075 K) and pressure (0 to 10.8 GPa) ranges. The temperature dependence shows that a-GeS2 turns
Unified approach for molecular dynamics and density-functional theory.
• Chemistry
Physical review letters
• 1985
The approach extends molecular dynamics beyond the usual pair-potential approximation, thereby making possible the simulation of both covalently bonded and metallic systems, and permits the application of density-functional theory to much larger systems than previously feasible.
Self-interaction correction to density-functional approximations for many-electron systems
• Physics
• 1981
exchange and correlation, are not. We present two related methods for the self-interaction correction (SIC) of any density functional for the energy; correction of the self-consistent one-electron
Atomistic comparison between stoichiometric and nonstoichiometric glasses: The cases of As2Se3 and As4Se4
• Materials Science
• 2001
A first-principles molecular dynamics study of glassy As 2Se3 and As4Se4 is presented. We focus on the differences in local structure between these glasses and identify the structural elements of As
Self-Consistent Equations Including Exchange and Correlation Effects
• Physics
• 1965
From a theory of Hohenberg and Kohn, approximation methods for treating an inhomogeneous system of interacting electrons are developed. These methods are exact for systems of slowly varying or high