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- W1991833712 abstract "In this paper, we present and thoroughly characterize several new models of amorphous binary IV-VI glasses. We apply both a quench from the melt simulation regime and a scheme based on decoration of tetrahedral amorphous networks. We show that for certain binary IV-VI glasses (especially silica), decoration of bond-centered column VI atoms on tetrahedral amorphous networks leads with appropriate re-scaling and relaxation to highly realistic models of the IV-VI glass. In particular, the problem of freezing in too much liquid-like character seems to be significantly ameliorated. We also carry out first-principles molecular dynamics simulations to study the structural, dynamical, and electronic properties of $mathrm{Ge}{mathrm{Se}}_{4}$ and $mathrm{Ge}{mathrm{Se}}_{9}$. Good agreement with experiment is obtained for the total neutron structure factor over the entire range of $k$-space and for the electronic density of states." @default.
- W1991833712 created "2016-06-24" @default.
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- W1991833712 date "2005-02-28" @default.
- W1991833712 modified "2023-09-26" @default.
- W1991833712 title "Models and modeling schemes for binary IV-VI glasses" @default.
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- W1991833712 doi "https://doi.org/10.1103/physrevb.71.054206" @default.
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