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1997-12
AUTHORSRobert Kouba, Claudia Ambrosch-Draxl
ABSTRACTBy employing first-principles frozen-phonon calculations we have determined the force-free geometry and the dynamical matrix for the five Raman-active A1g modes in a volume-reduced YBa2Cu3O7 crystal. By this mean we investigate the relation between the effect of overbinding caused by the local density approximation and the vibronic properties of this material. This procedure reveals noticeably improved phonon frequencies in comparison to the theoretical results obtained for the measured lattice constants. More... »
PAGES777-778
http://scigraph.springernature.com/pub.10.1007/s002570050526
DOIhttp://dx.doi.org/10.1007/s002570050526
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