Structural Stability of GaAs Nanocrystal

We have used the first principle density functional approach for analyzing the structural stability of GaAs nanocrystal (NC) in various possible phases like wurtzite (B4), NiAs (B8), zincblende (B3), CsCl (B2) and NaCl (B1). The study reveals that the stable B3 phase of bulk GaAs is unstable in its nanocrystal and better stabilizes in wurtzite (B4) type phase. The study has been performed using local density approximation (LDA) with the Perdew‐Zunger(PZ) parameterization and Perdew‐Burke‐Ernzerhof(PBE) and Revised Perdew‐Burke‐Ernzerhof (revPBE) parameterization of the GGA potential. The calculated lattice parameter of bulk GaAs is in close agreement with its experimental counterpart.