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- W2125362930 abstract "First-principles calculations within the framework of the density functional theory are used to construct realistic models for the surface of glassy $mathrm{GeS}{}_{2}phantom{rule{0.3em}{0ex}}(gtext{ensuremath{-}}mathrm{GeS}{}_{2})$. Both calculations at $T=0$ K and at finite temperature ($T=300$ K) are considered. This allows for a comparison between the structural and electronic properties of surface and bulk $gtext{ensuremath{-}}mathrm{GeS}{}_{2}$. Although the $gtext{ensuremath{-}}mathrm{GeS}{}_{2}$ surface recovers the main tetrahedral structural motif of bulk $gtext{ensuremath{-}}mathrm{GeS}{}_{2}$, the number of fourfold coordinated Ge atoms and twofold coordinated S atoms is smaller than in the bulk. On the contrary, the surface system features a larger content of overcoordinated S atoms and threefold coordinated Ge atoms. This effect is more important for the $gtext{ensuremath{-}}mathrm{GeS}{}_{2}$ surface relaxed at 0 K. Maximally localized Wannier functions (WF) are used to inspect the nature of the chemical bonds of the structural units present at the $gtext{ensuremath{-}}mathrm{GeS}{}_{2}$ surface. We compare the ability of several charge derivation methods to capture the atomic charge variations induced by a coordination change. Our estimate for the charges allows exploiting the first-principles results as a data base to construct a reliable interatomic force field." @default.
- W2125362930 created "2016-06-24" @default.
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- W2125362930 date "2014-07-25" @default.
- W2125362930 modified "2023-10-06" @default.
- W2125362930 title "Surface of glassy<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mi mathvariant=normal>GeS</mml:mi><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>: A model based on a first-principles approach" @default.
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- W2125362930 doi "https://doi.org/10.1103/physrevb.90.045423" @default.
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