ListarDepartament: Química Física i Analítica por tema "First principles calculations"
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Thermodynamic and electronic study of Ga1−xMnxN films. A theoretical study
Elsevier (2011-05-14)Periodic slab calculations based on density functional theory were performed at the B3LYP level to gain insight into the surfaces of wurtzite GaN nanostructures. The (1010) and (1120) GaN surfaces are the most thermodynamically ...