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Recent Developments in Computer Modeling of Amorphous Materials
D. A. Drabold, P. Biswas, D. Tafen +1
In this paper, we review some recent work on amorphous materials using current "first principles" electronic structure/molecular dynamics techniques. The main theme of the paper is…
Systematic Study of Electron Localization in an Amorphous Semiconductor
Raymond Atta-Fynn, Parthapratim Biswas, Pablo Ordejon +1
We investigate the electronic structure of gap and band tail states in amorphous silicon. Starting with two 216-atom models of amorphous silicon with defect concentration close to…
Enhanced Radiative Transition in Si_nGe_m Nanoclusters
Ming Yu, C. S. Jayanthi, David A. Drabold +1
Using an ab-initio molecular dynamics scheme (the Fireball scheme), we determined the equilibrium structure of intermediate size Si_nGe_m (n+m=71) nanoclusters with/without hydroge…
Physical properties of a GeS2 glass using approximate ab initio molecular dynamics
Sebastien Blaineau, Philippe Jund, David A. Drabold
With the use of {\em ab initio} based molecular dynamics simulations we study the structural, dynamical and electronic properties of glassy g-GeS at room temperature. From the…