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3, and (Formula presented) is the chemical potential of bulk metal Cr. This means that the gas pressure and temperature dependence of the surface phases (i.e., the surface phase diagram) can be obtained from the free energies of the solid phases. That is, the free energies of the gas molecules are not required. The reader is referred to Refs. 15 and 16 for a discussion of the relationship between the free energies and oxygen and metal-atom chemical potentials, and the link between the chemical potentials and first-principles calculations
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3, and (Formula presented) is the chemical potential of bulk metal Cr. This means that the gas pressure and temperature dependence of the surface phases (i.e., the surface phase diagram) can be obtained from the free energies of the solid phases. That is, the free energies of the gas molecules are not required. The reader is referred to Refs. 15 and 16 for a discussion of the relationship between the free energies and oxygen and metal-atom chemical potentials, and the link between the chemical potentials and first-principles calculations.
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The FP-LAPW numerical parameters are (Formula presented) and (Formula presented). For the (1 × 1) calculations, (Formula presented), and uniform k-point meshes with five points in the irreducible part of the Brillouin zone (IBZ) are taken. For the (Formula presented) calculations, we took a (Formula presented) with the APW + lo basis (Ref. 31) and two k points in the IBZ
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The FP-LAPW numerical parameters are (Formula presented) and (Formula presented). For the (1 × 1) calculations, (Formula presented), and uniform k-point meshes with five points in the irreducible part of the Brillouin zone (IBZ) are taken. For the (Formula presented) calculations, we took a (Formula presented) with the APW + lo basis (Ref. 31) and two k points in the IBZ.
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