Document Detail

Note: Accounting for pressure effects on the calculated equilibrium structure of glassy GeSe(2).
MedLine Citation:
PMID:  22852660     Owner:  NLM     Status:  In-Data-Review    
First-principles molecular dynamics (FPMD) data on the structural properties of glassy GeSe(2) under ambient conditions are produced by carefully considering and minimizing the effect of a residual pressure on the periodic system. When compared to previous FPMD results, this strategy leads to an improved agreement between theory and neutron diffraction experiments.
Assil Bouzid; Carlo Massobrio
Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  137     ISSN:  1089-7690     ISO Abbreviation:  J Chem Phys     Publication Date:  2012 Jul 
Date Detail:
Created Date:  2012-08-02     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  046101     Citation Subset:  IM    
Institut de Physique et de Chimie des Matériaux de Strasbourg, 23 rue du Loess, BP 43, F-67034 Strasbourg Cedex 2, France.
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