Abstract
The gauge-invariant method of London is used to solve the molecular orbital (MO) equations in a square planar slab, with one electron per site, in a perpendicular magnetic field. Pair currents appear because of the degeneracy and incomplete filling of highest occupied molecular orbital (HOMO). This type of electronic structure may alternatively result in an antiferromagnetic (AF) state or a charge density wave (CDW) state. The CDW state has alternating oxidation states which are different in two units, for example, in BaBiO3, where the valence state of Bi is alternating between +3 and +5, depending on whether the Bi6s2 electron pair is present at the site. The AF state, on the other hand, appears if only the middle valence state is stable. It is shown here that appearance of electron pair currents requires that all three oxidation states are at about the same total energy. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 75: 543–548, 1999
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