Publications
Configurations, energies, and thermodynamics of the neutral MgH complex in GaN
A study was performed on the atomic configurations corresponding to local-energy minima for the neutral MgH complex in wurtzite GaN. The density-functional theory and the generalized-gradient approximation for exchange and correlation were used for the identification. The results showed that the dominant configuration consisted of H at an antibonding site of a N neighbor of the substitutional Mg, and the Mg-N and N-H bonds were nearly aligned.