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Compared to the ideal surface, the energy gain of Mg incorporation is □0.5eV per Mg atom. This comes from the energies of In-N bond (2.0 eV) and covalent In-In bonds (1.5 eV), the energy difference between In-N and Mg-N bonds (□0.1eV), and the chemical-potential shift due to the gas-phase Mg (□2.5eV).
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Compared to the ideal surface, the energy gain of Mg incorporation is □0.5eV per Mg atom. This comes from the energies of In-N bond (2.0 eV) and covalent In-In bonds (1.5 eV), the energy difference between In-N and Mg-N bonds (□0.1eV), and the chemical-potential shift due to the gas-phase Mg (□2.5eV).
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