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Chemical analysis of the superconducting cuprates by means of theory

Itai Panas (Institutionen för oorganisk miljökemi)
STRIPES AND RELATED PHENOMENA p. 391-397 . (2000)
[Kapitel]

An atomistic quantum chemical understanding of superconductivity in the cuprates is articulated. A cluster model is formulated and evaluated by means of the regularized complete active space self-consistent field (reg-CASSCF) method. We quantify charge carriers pairing in one band, local antiferromagnetic (AF) order in a second-band and spin-mediated, nonadiabatic coupling between the two disjoint metallic and magnetic degrees of freedom. The latter resonance is pair-breaking, and becomes spin and symmetry allowed by the "simultaneous" spin excitation in the disjoint local magnetic system. If embedded in a (fluctuating) AF background (i.e., below T-SG), long-range phase coherence necessarily results by means of the local magnetic response initiating virtual spin excitations, the absorption of which elsewhere in the material ensures delocalization of the pair amplitudes.



Denna post skapades 2010-09-19.
CPL Pubid: 126580

 

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Institutioner (Chalmers)

Institutionen för oorganisk miljökemi (1900-2004)

Ämnesområden

Supraledning
Kvantkemi

Chalmers infrastruktur