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We present first-principle calculations on the heterojunction between a wurtzite GaN(0001) film and a monoclinic β-Ga 2 O 3 (100) substrate. The relative stability of different models of the GaN(0001)/Ga 2 O 3 (100) interface was investigated and the most favorable interface consists of threefold- and sixfold-coordinated Ga. This interface structure gives rise to Ga-polarity...
First principles density functional theory was used to determine the ZnO preferred orientation. We report that the (21¯1¯0)-oriented ZnO surface is more stable than others. ZnO will changes its preferred orientation from (21¯1¯0) to O-terminated (0001) under O-rich conditions. In addition, our results show that the O-terminated ZnO (0001) polar surface is the preferred termination of the ZnO (0001)...
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