Structural characterization of III-V zinc blende compound semiconductors using Monte Carlo simulations
DSpace at IIT Bombay
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Title |
Structural characterization of III-V zinc blende compound semiconductors using Monte Carlo simulations
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Creator |
RATHI, P
SIKDER, S ADHIKARI, J |
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Subject |
Abell-Tersoff model
Monte Carlo method Compound semiconductors Structure MOLECULAR-DYNAMICS SIMULATION ABSORPTION FINE-STRUCTURE RANDOM SOLID-SOLUTIONS THERMODYNAMIC PROPERTIES LATTICE-PARAMETER AB-INITIO LENGTH MISMATCH GALLIUM NITRIDE ALLOYS ZINCBLENDE |
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Description |
In literature, molecular dynamics (MD) has been used extensively to study III-V compound semiconductors using the Abell-Tersoff potential. We performed Monte Carlo (MC) simulations in the isothermal-isobaric ensemble, with the potential parameters optimized for use with MD, to predict the properties and compare the two simulation techniques. The structural properties predicted include lattice constants, linear thermal expansion coefficients, nearest neighbour and next nearest neighbour bond lengths as well as bond angles. MC predicted lattice constants are in excellent agreement with that determined from experiments and from MD. The predicted properties indicate that at 1 bar and 300 K, the compound semiconductors show insignificant deviations from the perfect tetrahedral structure. (c) 2012 Elsevier B.V. All rights reserved.
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Publisher |
ELSEVIER SCIENCE BV
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Date |
2014-10-15T12:01:53Z
2014-10-15T12:01:53Z 2012 |
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Type |
Article
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Identifier |
COMPUTATIONAL MATERIALS SCIENCE, 65122-126
0927-0256 1879-0801 http://dx.doi.org/10.1016/j.commatsci.2012.07.006 http://dspace.library.iitb.ac.in/jspui/handle/100/14853 |
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Language |
en
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