FIRST-PRINCIPLES CALCULATION OF ELECTRIC-FIELD GRADIENTS AT THE CU SITES IN YB2CU3O7

Authors
HUSSER P SCHAFROTH S STOLL E SUTER HU MEIER PF
Citation
P. Husser et al., FIRST-PRINCIPLES CALCULATION OF ELECTRIC-FIELD GRADIENTS AT THE CU SITES IN YB2CU3O7, Helvetica Physica Acta, 70, 1997, pp. 25-26
Citations number
9
Categorie Soggetti
Physics
Journal title
Helvetica Physica Acta → ACNP
ISSN journal
00180238
Volume
70
Year of publication
1997
Supplement
2
Pages
25 - 26
Database
ISI
SICI code
0018-0238(1997)70:<25:FCOEGA>2.0.ZU;2-P
Abstract
The electric-field gradients at the Cu sites ill YBa2Cu3O7 have been i nvestigated using first-principles cluster procedures. For the planar Cu, a large cluster comprising 74 atoms was studied with both Hartree- Fock and density functional methods. Tile latter calculations provide field gradients and asymmetry parameters in good agreement with the ex perimental values for hydrostatic pressures up to 0.6 GPa.