Spectroscopic Properties of the High-Tc Materials by the Ab Initio Quantum Chemistry Paradigm

Artikel i vetenskaplig tidskrift, 1998

The σ-π splitting for an embedded O- ion in a CuO2 plane is estimated and effects of crystal fields are evaluated. High fields favor σ-hole while the π-hole scenario is favored in low lattice fields. The results are discussed in the context of the tow-bands Raman continuum understanding put forward by Monien and Zawadowski2 and argued to support a recently proposed two-bands two-physics mechanism for superconductivity in the cuprates.