EMBEDDED-CLUSTER CALCULATION OF THE CE3-LATTICE RELAXATION AND POLARIZATION( IMPURITY IN LU2SIO5 CRYSTALS INCLUDING CRYSTAL)

Authors
KUZNETSOV AY SOBOLEV AB VARAKSIN AN KEDA OA
Citation
Ay. Kuznetsov et al., EMBEDDED-CLUSTER CALCULATION OF THE CE3-LATTICE RELAXATION AND POLARIZATION( IMPURITY IN LU2SIO5 CRYSTALS INCLUDING CRYSTAL), Journal of structural chemistry, 38(6), 1997, pp. 878-883
Citations number
24
Journal title
Journal of structural chemistry → ACNP
ISSN journal
00224766
Volume
38
Issue
6
Year of publication
1997
Pages
878 - 883
Database
ISI
SICI code
0022-4766(1997)38:6<878:ECOTCR>2.0.ZU;2-C
Abstract
Results of electronic structure studies of the Ce3+ impurity in Lu2SiO 5 crystals allowing for lattice polarization and relaxation are given. The calculations were performed by the embedded cluster method combin ing the scattered wave and molecular static methods. The effect of lat tice deformation induced by the defect on the results of calculations is discussed.