Abstract

Abstract The structural stability and miscibility of ScAlN are theoretically investigated on the basis of density functional calculations. The calculations demonstrate that the relative stability between wurtzite and rocksalt structures depends on Sc composition. The lattice constraint of AlN and GaN substrates enhances the stability of wurtzite structure as well as the miscibility of ScAlN alloys. Furthermore, the calculated energy barrier for polarization switching is also influenced by the lattice constraint. The results give insights for understanding the effect of substrate on structural stability and miscibility of ScAlN alloys.

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