Lattice inversion for interatomic potentials in AlN, GaN and InN

Abstract

In this paper, a lattice inversion procedure was proposed to derive the interatomic potentials for group-III nitrides (Al, Ga, In)N from the pseudopotential total-energy curves of B1, B3, B4 and B10 structures. In the scheme, with the Madelung constants, the effective charges were determined by fitting the total-energy difference, and the Mobius lattice inversion was only used to invert the short-range pair potentials from the ab initio calculations. Then the inverted potentials were used to well perform the atomistic simulations for the nitrides bulk properties, phase stabilities, surface relaxations and GaN nanotubes.