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Quantum chemical formulation of high-T-C superconductivity

Itai Panas (Institutionen för oorganisk miljökemi)
JOURNAL OF PHYSICAL CHEMISTRY B (1089-5647 ). Vol. 103 (1999), 49, p. 10767-10774.
[Artikel, refereegranskad vetenskaplig]

A detailed understanding of superconductivity in the cuprates is formulated. A cluster model is defined and evaluated by means of the regularized complete active space self-consistent field method. Signatures of local pair-breaking excitations in a low-dispersive oxygen metal band, attenuated by the nearby buffer ions, and nonadiabatically spin-coupled to a disjoint antiferromagnetic band are quantified and proposed to be consistent with the spin−flip signature of high-TC superconductivity in YBa2Cu3O6+x. Critical properties of the scenario are (i) hole-clustering instabilities producing local angular (D-wave) and radial (S-wave) Cooper instabilities and (ii) nonadiabaticity between local hole cluster states and antiferromagnetism. The cuprates are said to belong to a class of superconductors for which the macroscopic ground state is accessed by means of phase coherent hole cluster resonances. This understanding is illustrated by a real-space BCS-like deduction of the superconducting gap. A microscopic understanding of the order parameter symmetry emerges.

Nyckelord: cuprates, superconductivity, mechanism, quantum chemistry



Denna post skapades 2010-09-15.
CPL Pubid: 126406

 

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Institutioner (Chalmers)

Institutionen för oorganisk miljökemi (1900-2004)

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Elektronstruktur
Supraledning
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