COMPUTER MODELING OF THE OPTICAL-PROPERTIES OF SUBSTITUTIONAL CHROMIUM IMPURITIES IN HALIDE ELPASOLITES

Authors
WOODS AM SINKOVITS RS CHARPIE JC HUANG WL BARTRAM RH ROSSI AR
Citation
Am. Woods et al., COMPUTER MODELING OF THE OPTICAL-PROPERTIES OF SUBSTITUTIONAL CHROMIUM IMPURITIES IN HALIDE ELPASOLITES, Journal of physics and chemistry of solids, 54(5), 1993, pp. 543-552
Citations number
43
Categorie Soggetti
Physics, Condensed Matter",Chemistry
Journal title
Journal of physics and chemistry of solids → ACNP
ISSN journal
00223697
Volume
54
Issue
5
Year of publication
1993
Pages
543 - 552
Database
ISI
SICI code
0022-3697(1993)54:5<543:CMOTOO>2.0.ZU;2-3
Abstract
Ah initio embedded-cluster molecular-orbital calculations were perform ed with the MELD program on both ground (4A2g) and excited (4T2g) elec tronic states of substitutional Cr3+ in the halide elpasolites K2NaGaF 6, K2NaScF6 and Cs2NaYCl6. External interactions of the molecular clus ter were represented by pair potentials, and lattice relaxation was ac complished by means of a modification of the HADES lattice-statics pro gram. The calculations account successfully for the pressure dependenc e of photoluminescence spectra and of vibration frequencies inferred f rom their vibronic structure.