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 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.

Name thesis:degree_name

MS

Grantor dc:publisher

Brigham Young University - Provo

Author dc:creator

• Gunter, Jesse Z.

• GaN
• phase transition
• wurtzite
• FIREBALL
• COMSUBS
• rock salt
• Astrophysics and Astronomy
• Physics

Language dc:language

English

Repository record dc:identifier

https://scholarsarchive.byu.edu/etd/880

OAI identifier oai:identifier

oai:scholarsarchive.byu.edu:etd-1879