# 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} }

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

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…

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- 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…

On the influence of the initial liquid configuration on the structure of a glass obtained using ab-initio molecular dynamics simulations

- Materials Science, Chemistry
- 2009

Calculated vibrational and electronic properties of various sodium thiogermanate glasses

- Materials Science
- 2005

Structure, bonding and physical properties of tetragonal and orthorhombic SiS2 from (hybrid) DFT calculations

- Chemistry
- 2008

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…

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- 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 ScienceJournal 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.

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