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
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Creator |
SIKDER, S
RATHI, P ADHIKARI, J |
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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 |
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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.
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Publisher |
TAYLOR & FRANCIS LTD
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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 |
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Type |
Article
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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 |
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Language |
en
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