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Ab initio analysis of some fluoride and oxide structures doped with Pr and Yb
Author(s) -
RivasSilva J. F.,
FloresRiveros A.,
DurandNiconoff J. S.,
Aquino N.
Publication year - 2003
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10779
Subject(s) - ab initio , doping , fluoride , ion , ab initio quantum chemistry methods , chemistry , electronic structure , lattice energy , impurity , oxide , barium fluoride , relaxation (psychology) , alkali metal , inorganic chemistry , computational chemistry , materials science , crystal structure , crystallography , molecule , physics , social psychology , psychology , optoelectronics , organic chemistry , nuclear physics
Doping effects are analyzed by means of the ab initio perturbed ion (aiPI) method via substitution of the fluorides and oxides of zirconium, hafnium, and thorium. Lattice relaxation is simulated through the calculation of vibrational breathing modes and substitutional effects on the compound are thereby analyzed. In addition, the band gaps (in the pure species) and impurity levels (where substitutional ions Pr +4 and Yb +3 are considered in the doped species) of the fluorides are estimated via the transition energy calculated at the aiPI‐optimized geometry of the pure and doped crystal clusters by means of the configuration interaction with single excitations (CIS) method that accounts for electronic correlation. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004