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We present first-principles calculations to study the heterojunction between a wurtzite GaN(0001) film and a hexagonal $$\hbox {Gd} _{2}\hbox {O} _{3}(0001)$$ Gd 2 O 3 ( 0001 ) substrate. We report that the most favorable $$\hbox {Gd} _{2}\hbox {O} _{3}(0001)$$ Gd 2 O 3 ( 0001 ) surface is O terminated. Using the work of adhesion of isolated GaN and $$\hbox {Gd}_{2}\hbox...
We present first-principles calculations to study the heterojunction between a wurtzite GaN(0001) film and a hexagonal Gd2O3(0001) substrate. We report that the most favorable Gd2O3(0001) surface is O terminated. Using the work of adhesion of isolated GaN and Gd2O3 slabs, our calculated interface energies suggest that the graphiticlike GaN films are fully relaxed at Gd2O3(0001) platforms, thereby...
We present first-principles calculations to study the heterojunction between a wurtzite GaN(0001) film and a cubic Sc 2 O 3 (111) substrate. We report that the most favorable interface consists of the graphitic-like GaN nanofilms, indicating that the nanofilms can accommodate the misfit strain relaxation at heteroepitaxial interfaces. This interface structure gives rise to Ga polarity...
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