Document Detail


Structural phase transition of SnSe under uniaxial stress and hydrostatic pressure: an ab initio study.
MedLine Citation:
PMID:  21360183     Owner:  NLM     Status:  MEDLINE    
Abstract/OtherAbstract:
We study the structural behavior of SnSe under the hydrostatic pressure using a constant pressure ab initio technique. We find SnSe undergoes a structural second order phase transition from the orthorhombic (Pnma) structure to orthorhombic (Cmcm) structure in the constant pressure simulation at 7 GPa which is in good agreement with the recent experimental study. The Cmcm structure is fivefold coordinated. This phase transition is also analyzed from the total energy calculations. Besides, we study the behavior of SnSe under uniaxial stress.
Authors:
Sebahaddin Alptekin
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Publication Detail:
Type:  Journal Article     Date:  2011-03-01
Journal Detail:
Title:  Journal of molecular modeling     Volume:  17     ISSN:  0948-5023     ISO Abbreviation:  J Mol Model     Publication Date:  2011 Nov 
Date Detail:
Created Date:  2011-10-28     Completed Date:  2012-07-20     Revised Date:  2013-03-15    
Medline Journal Info:
Nlm Unique ID:  9806569     Medline TA:  J Mol Model     Country:  Germany    
Other Details:
Languages:  eng     Pagination:  2989-94     Citation Subset:  IM    
Affiliation:
Department of Physics, Faculty of Science, Cankiri Karatekin University, 18100 Cankiri, Turkey. salptekin@karatekin.edu.tr
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MeSH Terms
Descriptor/Qualifier:
Hydrostatic Pressure
Molecular Conformation
Molecular Dynamics Simulation
Phase Transition
Selenium Compounds / chemistry*
Stress, Mechanical*
Tin Compounds / chemistry*
Chemical
Reg. No./Substance:
0/Selenium Compounds; 0/Tin Compounds

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine


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