Migration of Ga vacancies and interstitials in β−Ga2O3

The authors present a systematic and comprehensive theoretical study of Ga vacancy and interstitial migration in monoclinic gallium sesquioxide, based on hybrid functional calculations and the nudged elastic band technique. Notably, it is shown that the Ga vacancy can form a favorable three-split configuration, consisting of three Ga vacancies and two Ga interstitials, which enables migration with a dramatically lower migration barrier than previously calculated, further demonstrating the important role of split vacancies in this material.