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Molecular Calculations of Interplanar Electronic Interactions in a Ybacu2O6+δ Cluster as a Function of the Oxygen Concentration.

Published online by Cambridge University Press:  26 February 2011

J. A. Cogordan ,
L. E. Sansores  and
A. A. Valladares
J. A. Cogordan
Affiliation:
Dirección General de Servicios de Cómputo Académico. Universidad Nacional Autónoma de México. Apartado Postal 20-059, 04510 MéxicoD. F., México.
L. E. Sansores
Affiliation:
Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México. Apartado Postal 70–360, 04510 México D. F.
A. A. Valladares
Affiliation:
Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México. Apartado Postal 70–360, 04510 México D. F.
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Abstract

Molecular ab initio SCF calculations on a cluster formed by Y, Cu(2)-O(2)-O(3) plane, Ba-O(1) plane and Cu(1)-O(4) chains are reported. The computations were performed for five different sets of lattice parameters of YBACu2O6+δ Each of these sets correspond to a values of the oxygen stoichiometry. Mulliken population analysis results show a charge transfer to the Cu(2)-O(2)-O(3) plane when the oxygen stoichiometry is increased from six to seven.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 209: Symposium K – Defects in Materials , 1990 , 905
Copyright
Copyright © Materials Research Society 1991

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References

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