THEORETICAL INVESTIGATIONS OF STRUCTURAL AND VIBRONIC PROPERTIES OF YBA2CU3O7 BY FIRST-PRINCIPLES ATOMIC-FORCE CALCULATIONS

Authors
KOUBA R AMBROSCHDRAXL C
Citation
R. Kouba et C. Ambroschdraxl, THEORETICAL INVESTIGATIONS OF STRUCTURAL AND VIBRONIC PROPERTIES OF YBA2CU3O7 BY FIRST-PRINCIPLES ATOMIC-FORCE CALCULATIONS, Physica. C, Superconductivity, 282, 1997, pp. 1635-1636
Citations number
11
Categorie Soggetti
Physics, Applied
Journal title
Physica. C, Superconductivity → ACNP
ISSN journal
09214534
Volume
282
Year of publication
1997
Part
3
Pages
1635 - 1636
Database
ISI
SICI code
0921-4534(1997)282:<1635:TIOSAV>2.0.ZU;2-V
Abstract
We have determined the force-free geometry and the dynamical matrix fo r the five Raman-active Al, modes in YBa2Cu3O7 by full-potential LAPW atomic-force calculations. Treating exchange and correlation effects b y LDA leads to phonon frequencies in rather good agreement with experi mental values. However, they are significantly improved by employing g eneralized gradient corrections to the local exchange-correlation pote ntial.