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We have used a density-functional-based tight-binding method in order tocreate structural models of the canonical chalcogenide glass, amorphous(a-)As$_2$S$_3$. The models range from one containing defects that are bothchemical (homopolar bonds) and topological (valence-alternation pairs) innature to one that is defect-free (stoichiometric). The structural, vibrationaland electronic properties of the simulated models are in good agreement withexperimental data where available. The electronic densities of states obtainedfor all models show clean optical band gaps. A certain degree of electron-statelocalization at the band edges is observed for all models, which suggests thatphotoinduced phenomena in chalcogenide glasses may not necessarily beattributed to the excitation of defects of only one particular kind

physical review. b, condensed matter and materials physics

Simulation of physical properties of the chalcogenide glass<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">As</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">S</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>using a density-functional-based tight-binding method

Simulation of physical properties of the chalcogenide glassAs2S3using a density-functional-based tight-binding method