Abstract
We have determined the force-free geometry and the dynamical matrix for the five Raman-active A 1 g modes in YBa 2Cu 3O 7 by full-potential LAPW atomic-force calculations. Treating exchange and correlation effects by LDA leads to phonon frequencies in rather good agreement with experimental values. However, they are significantly improved by employing generalized gradient corrections to the local exchange-correlation potential.
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