Atomistic model of orthorhombic YBa2Cu3O7

1 October 1988

journal article
research article
Published by American Physical Society (APS) in Physical Review B

Vol. 38 (10) , 6596-6603
https://doi.org/10.1103/physrevb.38.6596

Abstract

We have developed a rigid-ion model of the orthorhombic Y

{Ba}_{2}

{Cu}_{3}

O_{7}

phase. The structure of the model lattice is in good agreement with available experimental structural data. The lattice is found to be unstable at 700 K where the initiation of disordering of the oxygen ions in the copper-oxygen linear chains is observed. Vibrational properties of the lattice have been calculated and compared with the experimental vibrational density of states.

Keywords

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