Implications of crystal-field and intra-atomic interactions for the electronic structure of high-Tc superconductors

Frank J. Adrian

doi:10.1103/PhysRevB.37.2326

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Implications of crystal-field and intra-atomic interactions for the electronic structure of high-Tc superconductors

Frank J. Adrian

DOI 10.1103/PhysRevB.37.2326 · Physical Review B

T1

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Abstract

The energies of Cu 3d and O 2p ion orbitals in the ion-lattice potentials of La2CuO4 and YBa2Cu3O7, and the intra-atomic energies of various Cu3+(3d)8 configurations, are calculated. The results suggest that electrons removed from the CuO2 layer to accomodate doping in La2CuO4 or the YBa2Cu3O7 stoichiometry come not from &’s and their O 2pσ bonding partners but from otherwise filled π-bonding orbitals. The resulting two types of bonds and/or bands may be important for superconductivity.

Source-reported materials — not catalogue approval

Formula	Reported Tc (K)	Pressure (GPa)	Type
La2CuO4 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	30	Pressure not reported	unknown
La2CuO4 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	40	Pressure not reported	unknown
YBa2Cu3O7 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	90	Pressure not reported	unknown