EMBEDDED-CLUSTER CALCULATIONS OF THE ELECTRON-STRUCTURE OF THE CE3-LATTICE RELAXATION AND POLARIZATION( IMPURITY IN LU2SIO5 CRYSTALS WITH ALLOWANCE FOR CRYSTAL)

Authors
KUZNETSOV AY SOBOLEV AB VARAKSIN AN KEDA OA
Citation
Ay. Kuznetsov et al., EMBEDDED-CLUSTER CALCULATIONS OF THE ELECTRON-STRUCTURE OF THE CE3-LATTICE RELAXATION AND POLARIZATION( IMPURITY IN LU2SIO5 CRYSTALS WITH ALLOWANCE FOR CRYSTAL), Physica status solidi. b, Basic research, 204(2), 1997, pp. 701-712
Citations number
30
Journal title
Physica status solidi. b, Basic research → ACNP
ISSN journal
03701972
Volume
204
Issue
2
Year of publication
1997
Pages
701 - 712
Database
ISI
SICI code
0370-1972(1997)204:2<701:ECOTEO>2.0.ZU;2-Q
Abstract
We present results of an investigation of the electron structure of th e Ce3+ impurity in the Lu2SiO5 crystal with allowance for lattice pola rization and relaxation. The calculations were performed by invoking a n embedded cluster technique based on a synthesis of the scattered wav e method and the molecular statics method. A discussion is provided of the effect that the amount of defect-produced lattice distortion has on calculation results.