Comparative studies of interatomic potentials for modeling point defects in wurtzite GaN

In this paper, a new version of the Stillinger–Weber (SW) potential for wurtzite GaN is presented, by which we systematically explore structural and thermodynamical properties native point defects their complexes. parallel, semi-empirical Modified Embedded-Atom Method (MEAM) selected comparison. The SW MEAM potentials are assessed reproduction fundamental ability to describe inversion domain boundaries wurtzite–rocksalt phase transition. Then search complexes in implemented using both with benchmark Density Functional Theory (DFT) calculations. Besides vacancies antisites, four N five Ga interstitials confirmed refining DFT calculations, among two split [Formula: see text] text], interstitials, observed first time. correctly predicts octahedral occupation Oct be most stable interstitial, while ground state interstitial as interstitial. However, neither could simultaneously generate configurations interstitials. investigations defect reveal that Frenkel [Frenkel (N)] paired antisite (N ) unstable get converted into different separations between V based on formation energies calculated demonstrate Schottky, (Ga)], energetically feasible they should not dissociate isolated defects. contrast, dissociation exothermic Schottky text]. Overall, features concerned N–N or Ga–Ga bonds relaxed more consistent calculations than counterpart.