Abstract
In order to investigate the behavior of the bridging oxygen in YBa 2Cu 3O 7 we have calculated the total energy varying the c-coordinate of this atom. The calculations were performed by the full potential LAPW method which is based on density functional theory. In contrast to the interpretation of EXAFS measurements we do not find a double well potential. From our results we obtain the harmonic vibrational frequency which is in good agreement with Raman measurements of the 500 cm −1 A 1g phonon mode and calculations done by other groups. The potential is found to be anharmonic with a relevant third order term for displacement energies up to 1000 K.
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