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For example, the energy difference of the two investigated adsorption geometries, on surface and substitutional changes by less than (Formula presented) for a (Formula presented)-unit cell if spin polarization is considered: (Formula presented) for a nonmagnetic calculation compared to (Formula presented) for a ferromagnetic calculation. Thus, the conclusions derived from the DFT calculations are not affected by magnetism.
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For example, the energy difference of the two investigated adsorption geometries, on surface and substitutional changes by less than (Formula presented) for a (Formula presented)-unit cell if spin polarization is considered: (Formula presented) for a nonmagnetic calculation compared to (Formula presented) for a ferromagnetic calculation. Thus, the conclusions derived from the DFT calculations are not affected by magnetism.
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36
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85037903195
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(Formula presented) From a least-squares fit to various DFT-LDA results we obtained: (Formula presented), and (Formula presented)
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(Formula presented) From a least-squares fit to various DFT-LDA results we obtained: (Formula presented), and (Formula presented)
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