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Electronic Structure Calculations of the Copper Oxygen Planes in Yba2Cu3O6+δ, for 0 < δ < 1

Published online by Cambridge University Press:  28 February 2011

J. A. Cogordan
J. A. Cogordan*
Affiliation:
UNIVERSIDAD NACIONAL AUTONOMA DE MEXICO Instituto de Investigaciones en Materiales Apdo. Postal 70-360 Mexico D. F. 04510 MEXICO
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Abstract

Molecular ab initio seIf-consistent calculations on clusters simulating thecopper-oxygen layers in the Yba2Cu3O6;δ are reported. The electronic structure, of this layer, was computed for different sets of values of the lattice parameters (a,b,c), according to their dependence on the oxygen stiochiometry. For the molecular orbitals , two different electronic occupations are considered, a closed shell and an open shell. For the open shell, an electron has been excited to the first virtual molecular orbital. It is found that this excited state has lower energy than the closed shell configuration for 0 < δ < 1. Molecular energies an electronic population are reported.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 169: Symposium M – High Temperature Superconductors: Fundamental Properties and Novel Materials Processing , 1989 , 37
Copyright
Copyright © Materials Research Society 1990

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