Add time:07/31/2019         Source:sciencedirect.com

Full-potential linear muffin-tin (FP-LMTO) has been implanted within density functional theory (DFT) and within local density approximation. The structural and electronic properties of GaP, AlP and ScP binary compounds and their ternary alloys ScxAl1−xP and ScxGa1−xP over a whole range of compositions (0≤x≤1) and the superlattices Sc0.25Ga0.75P/Sc0.5Ga0.5P and Sc0.25Al0.75P/Sc0.5Ga0.5P in the zinc-blende structure are investigated. The calculated resulted gave reasonable agreements with other published data.

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