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70349920111
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Low-temperature Ni spectra were calculated with a 3d-4sp hybridization V=1.8eV, a 3d Coulomb interaction U=2.5eV and a 2p-3d Coulomb interaction Q=3.7eV. A 3 eV bandwidth for the 3 d9 v1 states was modeled by nine equidistant states with values of the 3d-4sp charge-transfer energy, Δ, ranging from -1.5 to 1.5 eV. C4h symmetry and a 1 eV crystal field resulted in a ground state with 15% 3 d8 v2, 51% 3 d9 v1, and 34% 3 d10 weights. Final state core-hole lifetime and experimental energy resolution were taken into account by Lorentian and Gaussian broadenings of 0.3 and 0.15 eV FWHM, respectively.
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Low-temperature Ni spectra were calculated with a 3d-4sp hybridization V=1.8eV, a 3d Coulomb interaction U=2.5eV and a 2p-3d Coulomb interaction Q=3.7eV. A 3 eV bandwidth for the 3 d9 v1 states was modeled by nine equidistant states with values of the 3d-4sp charge-transfer energy, Δ, ranging from -1.5 to 1.5 eV. C4h symmetry and a 1 eV crystal field resulted in a ground state with 15% 3 d8 v2, 51% 3 d9 v1, and 34% 3 d10 weights. Final state core-hole lifetime and experimental energy resolution were taken into account by Lorentian and Gaussian broadenings of 0.3 and 0.15 eV FWHM, respectively.
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70349944976
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Note that the cluster calculations predict local magnetic moments whereas the experiment measures their value averaged over the probe volume.
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Note that the cluster calculations predict local magnetic moments whereas the experiment measures their value averaged over the probe volume.
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