First-principles molecular dynamics study of glassy GeS[subscript 2]: Atomic structure and bonding properties

First-principles molecular dynamics study of glassy GeS[subscript 2]: Atomic structure and bonding properties

The structure of glassy GeS[subscript 2] is studied in the framework of density functional theory, by using a fully self-consistent first-principles molecular dynamics (FPMD) scheme. A comparative analysis is performed with previous molecular dynamics data obtained within the Harris functional (HFMD...

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Bibliographic Details
Main Authors: Celino, M. (Author), Le Roux, S. (Author), Ori, Guido (Author), Bouzid, A. (Author), Boero, M. (Author), Massobrio, C. (Author), Coasne, Benoit Alain (Contributor)
Other Authors: Massachusetts Institute of Technology. Department of Civil and Environmental Engineering (Contributor)
Format: Article
Language:English
Published: American Physical Society, 2014-08-18T14:55:55Z.
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