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• W2034795089 abstract "Quantum chemical ab initio calculations are presented for the lowest d-d excitation energies of ${mathrm{Co}}^{2+}$ ions in bulk CoO, at the CoO(100) surface and, for comparison, in ${mathrm{CoF}}_{2}$, in [Co(${mathrm{NH}}_{3}$${)}_{6}$${]}^{2+}$ complexes, and for ${mathrm{Co}}^{2+}$ impurity ions in LiF. Different cluster models have been used for describing the octahedral or distorted octahedral surrounding of the ${mathrm{Co}}^{2+}$ ions: A pure point-charge model, a ${mathrm{CoO}}_{6}^{10mathrm{ensuremath{-}}}$ cluster (${mathrm{CoO}}_{5}^{8mathrm{ensuremath{-}}}$ at the surface) embedded in a point-charge (Madelung) field, and a ${mathrm{CoO}}_{6}^{10mathrm{ensuremath{-}}}$ cluster surrounded by 18 effective core potentials in the next positive coordination shell and embedded in the point-charge field. The calculations for the ground state and the lowest excited states have been performed at the complete active space self-consistent field, valence configuration interaction, and multiconfiguration coupled-electron pair approach levels. The best results for the lowest excitation energies for bulk CoO are 0.80 eV ${(}^{4}$${mathit{T}}_{2mathit{g}}$) and 1.71 eV ${(}^{4}$${mathit{A}}_{2mathit{g}}$) which is slightly lower than experimental data derived from optical and electron-energy-loss (EEL) spectra. At the CoO(100) surface, the threefold spatial degenerate $^{4}$${mathit{T}}_{1mathit{g}}$ ground state of bulk CoO is split by about 60 meV into a lower $^{4}$${mathit{A}}_{2}$ and a higher $^{4}$E component. The same small splitting has been observed experimentally in high-resolution EEL spectra as a low-energy shoulder of the first Fuchs-Kliewer surface phonon. The splitting of the first excited $^{4}$${mathit{T}}_{2mathit{g}}$ state of CoO at the CoO(100) surface is ensuremath{sim}0.4 eV and gives rise to a surface state at 0.35 eV (experimentally at 0.45 eV)." @default.
• W2034795089 created "2016-06-24" @default.
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• W2034795089 date "1995-10-15" @default.
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• W2034795089 title "<i>Ab</i><i>initio</i>study of local<i>d</i>-<i>d</i>excitations in bulk CoO, at the CoO(100) surface, and in octahedral<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant=normal>Co</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:mrow></mml:math>complexes" @default.
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• W2034795089 doi "https://doi.org/10.1103/physrevb.52.12345" @default.
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