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., Le Roux, S., Ori, Guido, Bouzid, A., Boero, M., Massobrio, C., Coasne, Benoit Alain
Other Authors: Massachusetts Institute of Technology. Department of Civil and Environmental Engineering
Format: Article
Language:en_US
Published: American Physical Society 2014
Online Access:http://hdl.handle.net/1721.1/88749

Internet

http://hdl.handle.net/1721.1/88749

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