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Surface of glassy GeS2: A model based on a first-principles approach

TitleSurface of glassy GeS2: A model based on a first-principles approach
Publication TypeJournal Article
Year of Publication2014
AuthorsOri G, Massobrio C, Bouzid A., Boero M., Coasne BA
JournalPhysical Review B
Volume90
Start Page045423
Date PublishedJul-2014
Type of ArticleArticle
ISSN1098-0121
Abstract

First-principles calculations within the framework of the density functional theory are used to construct realistic models for the surface of glassy GeS2(g−GeS2). 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 g−GeS2. Although the g−GeS2 surface recovers the main tetrahedral structural motif of bulk g−GeS2, 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 g−GeS2 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 g−GeS2 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.

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DOI10.1103/PhysRevB.90.045423
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