Mechanisms of the Wurtzite to Rock Salt Phase Transitions in Galium Nitride
We studied the wurtzite to rock salt phase transition in gallium nitride ( GaN ). Using the mapping algorithm of COMSUBS we found 435 possible mechanisms for this transition. We then used FIREBALL to do density functional theory calculations and found enthalpy barrier heights for the transition path...
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| Format: | Others |
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BYU ScholarsArchive
2006
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| Online Access: | https://scholarsarchive.byu.edu/etd/880 https://scholarsarchive.byu.edu/cgi/viewcontent.cgi?article=1879&context=etd |
| Summary: | We studied the wurtzite to rock salt phase transition in gallium nitride ( GaN ). Using the mapping algorithm of COMSUBS we found 435 possible mechanisms for this transition. We then used FIREBALL to do density functional theory calculations and found enthalpy barrier heights for the transition pathway. We used this to determine the mechanisms that are the most favorable for GaN. The most favorable mechanisms for GaN are those that break no bonds during the phase transition. The bond-preserving mechanisms involve bilayer sliding of (010) hexagonal plane in the plus or minus [100] hexagonal direction. |
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