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• W2059886684 startingPage "121" @default.
• W2059886684 abstract "We report the structural parameters, electronic and chemical bonding properties of zinc-blende GeC(0 0 1) surfaces investigated using the plane-wave ultrasoft pseudopotential technique based on density-functional theory (DFT). Both Ge- and C-terminated relaxed structures of two slabs have been analyzed and it can be concluded that the C atoms relax inward while Ge atoms relax outward. The electronic band structures and density of states of two slabs have been discussed, showing a metallic surface properties accompanied with overlaps of valence and conduction bands for Ge-terminated surface and a P-type semiconductor property with a direct band gap of 0.6 eV for C-terminated surface. The surface energy and stability have been calculated, which indicates Ge-terminated slab surface is more stable than C-terminated surface." @default.
• W2059886684 created "2016-06-24" @default.
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• W2059886684 date "2013-03-01" @default.
• W2059886684 modified "2023-09-24" @default.
• W2059886684 title "First-principles calculations of zinc-blende GeC(001) surfaces" @default.
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• W2059886684 doi "https://doi.org/10.1016/j.commatsci.2012.12.004" @default.
• W2059886684 hasPublicationYear "2013" @default.
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