Superconducting currents from molecular theory
作者： Sven Larsson , Agris Klimk?ns
DOI: 10.1002/(SICI)1097-461X(1999)75:4/5<543::AID-QUA19>3.0.CO;2-I
关键词: Molecular orbital theory 、 Molecular orbital 、 Valence (chemistry) 、 Electronic structure 、 Charge density wave 、 Meissner effect 、 Chemistry 、 Condensed matter physics 、 Electron pair 、 HOMO/LUMO
摘要: 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, perpendicular magnetic field. Pair currents appear because degeneracy and incomplete filling highest occupied (HOMO). This type electronic structure may alternatively result an antiferromagnetic (AF) state or charge density wave (CDW) state. CDW has alternating oxidation states which are different two units, for example, BaBiO3, where valence Bi between +3 +5, depending on whether Bi6s2 pair present at site. AF state, other hand, appears if only middle stable. It shown here that appearance requires all three about same total energy. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 75: 543–548, 1999
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