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28
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85033847052
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note
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We point out that in this way we only consider the on-site contribution to chemical shift, while the contribution of the surrounding charged ions (Madelung term) apparently is not accounted for. However, since the effect of the Madelung term is simply to compensate a large fraction of the on-site term (Ref. 22), the relatively small value of the chemical shift induced by one electronic charge (only 1.5 eV) suggests that the Madelung contribution has been qualitatively included (Ref. 27).
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29
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85033833984
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