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Structural characterization of pseudo-binary semiconducting alloys using molecular simulations

DSpace at IIT Bombay

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Title Structural characterization of pseudo-binary semiconducting alloys using molecular simulations
 
Creator SIKDER, S
RATHI, P
ADHIKARI, J
 
Subject force-field model
absorption fine-structure
random solid-solutions
thermodynamic properties
dynamics simulation
monte-carlo
length mismatch
zincblende gan
wurtzite
nitride
keating model
lattice constant
bond length
topological rigidity parameters
 
Description Monte Carlo simulations with the Keating model have been performed to predict the lattice constant and bond length variations with composition for pseudo-binary semiconducting alloys. In general, it is observed that the deviations of the lattice constants from Vegard's law predictions are larger as the lattice mismatch between the constituent binaries increases. Further, it is noted that these alloys have partial virtual crystal model characteristics and tend to be more towards the flexible (floppy) crystal limit as compared to the rigid crystal limit. The topological rigidity parameters are bond-type dependent. The angular deviations from perfect tetrahedral structure are also measured.
 
Publisher TAYLOR & FRANCIS LTD
 
Date 2011-08-31T05:43:36Z
2011-12-26T12:59:23Z
2011-12-27T05:51:21Z
2011-08-31T05:43:36Z
2011-12-26T12:59:23Z
2011-12-27T05:51:21Z
2010
 
Type Article
 
Identifier MOLECULAR PHYSICS, 108(24), 3405-3415
0026-8976
http://dx.doi.org/10.1080/00268976.2010.512572
http://dspace.library.iitb.ac.in/xmlui/handle/10054/12603
http://hdl.handle.net/10054/12603
 
Language en