Electronic State of Doubly Charged Oxygen Negative Ion in MgO

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The energy bands of MgO, the oxygen 2s-band, the oxygen 2p-bands and the conduction bands, are evaluated by the Green’s function method with the Hartree-Fock-Slater self-consistent potential. The charge distribution of electrons in the 2p-bands is determined. It is well localized in the oxygen sphere and the ionic character of the MgO crystal seems to be evident. The atomic 2p-wave function of the hypothetical doubly charged oxygen negative ion is derived from the wave functions of the three states, Γ15, X4 and X5.

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