Interfacial potentials for Ag/GaN(0Â 0Â 0Â 1) interfaces by inversion of adhesive energy

To study the metal/semiconductor interface by means of atomistic simulation, an effective interfacial potential is an important issue. In this work, we use a Chen-Möbius inversion method to study the Ag/GaN(0 0 0 1) interface, and get a concise and general inversion formula, which is used to extract interfacial potentials for the Ag(1 1 1)/GaN(0 0 0 1) interface derived from ab initio adhesive energies. Transferability of those potentials at different environment are checked, and the result show that the inversed potentials are self-consistent and also partially transferable.