Metal-centered and ligand-to-metal charge-transfer transitions of [CrO4](4-) and [MnO4](3-) LiNbGeO5 : Cr4+ and Sr-5(VO4)(3)F : Mn5+ using a density-functional-theory approach

Authors
Deghoul, F Chermette, H Rogemond, F Moncorge, R Stuckl, C Daul, C
Citation
F. Deghoul et al., Metal-centered and ligand-to-metal charge-transfer transitions of [CrO4](4-) and [MnO4](3-) LiNbGeO5 : Cr4+ and Sr-5(VO4)(3)F : Mn5+ using a density-functional-theory approach, PHYS REV B, 60(4), 1999, pp. 2404-2409
Citations number
34
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICAL REVIEW B-CONDENSED MATTER
ISSN journal
01631829 → ACNP
Volume
60
Issue
4
Year of publication
1999
Pages
2404 - 2409
Database
ISI
SICI code
0163-1829(19990715)60:4<2404:MALCTO>2.0.ZU;2-F
Abstract
A molecular-orbital approach based upon density-functional theory is used t o calculate the electronic spectra of two "laser crystals": LiNbGeO5 and Sr -5(VO4)(3)F (SVAP) doped with the ions Cr4+ and Mn5+, respectively. A gener al agreement with experiment is obtained. The absorption spectra of these c rystals can be explained only by considering d-d transitions. The lowest-ly ing charge-transfer state lies at around 42 600 cm(-1) for (CrO4)(4-) and a round 29 800 cm(-1) for (MnO4)(3-). This last value permits to explain the visible range of the excited-state absorption spectra of Sr-5(VO4)(3)F:Mn5 by charge-transfer transitions rather than intraionic Mn5+ transitions.