Atomistic modeling of III–V nitrides: modified embedded-atom method interatomic potentials for GaN,InN and Ga1−xInxN

Abstract

Modified embedded-atom method (MEAM) interatomic potentials for the Ga–N and In–Nbinary and Ga–In–N ternary systems have been developed based on the previously developedpotentials for Ga, In and N. The potentials can describe various physical properties(structural, elastic and defect properties) of both zinc-blende and wurtzite-type GaN andInN as well as those of constituent elements, in good agreement with experimental data orhigh-level calculations. The potential can also describe the structural behavior ofGa1−xInxN ternary nitrides reasonably well. The applicability of the potentials toatomistic investigations of atomic/nanoscale structural evolution inGa1−xInxN multi-component nitrides during the deposition of constituent element atoms is discussed.