Abstract
The specific adsorption sites at the initial growth stage and the atomic structure of AlN on the SrTiO3 (111) substrate have been systematically investigated. The Al adsorption atoms are more favorable than the N atoms for the SrTiO3 (111) surface. The abnormal Al/SrO3 interface is energetically favorable among the atomic arrangements of the AlN/SrTiO3 (111) interfaces. Oxygen vacancies at the abnormal Al/SrO3 interface weaken the stability and induce the occupied states.
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