High-pressure induced zinc blende to rocksalt phase transition in GaN has been investigated by ab initio molecular dynamics method to characterize the transformation mechanism at the atomic level. It was shown that at 100 GPa GaN passes through tetragonal and monoclinic states before rocksalt structure is formed. The transformation mechanism is consistent with that for other zinc blende semiconductors obtained from the same method. Detailed structural analysis showed that there is no bond breaking involved in the phase transition.
Revised: February 17, 2010 |
Published: February 4, 2010
Citation
Xiao H.Y., F. Gao, X.T. Zu, and W.J. Weber. 2010.Ab initio molecular dynamics simulation of structural transformation in zinc blende GaN under high pressure.Journal of Alloys and Compounds 490, no. 1-2:537-540.PNNL-SA-69330.doi:10.1016/j.jallcom.2009.10.076