Anurag Srivastava and Neha Tyagi

ABV-Indian Institute of Information Technology and Management,

Gwalior (M.P.) India

Structural phase transition in GaN nanocrystal has been studied within the framework of density-functional theory, using generalized gradient approximation as ex-change correlation functionals. The study observes that under the application of pressure GaN nanocrystal transforms from zincblende (B3) type phase to hypotheti-cal rocksalt (B1) type phase at 100.13GPa, which is comparatively larger than its bulk counterpart. The lattice parameter, bulk modulus and pressure derivatives of GaN nanocrystal in both the phases have also been computed. The mechanical strength of the GaN nanocrystal has been analysed in terms of volume collapse at transition pressure and bulk modulus.