FULL-POTENTIAL OPTICAL CALCULATIONS OF LEAD CHALCOGENIDES

Authors
DELIN A RAVINDRAN P ERIKSSON O WILLS JM
Citation
A. Delin et al., FULL-POTENTIAL OPTICAL CALCULATIONS OF LEAD CHALCOGENIDES, International journal of quantum chemistry, 69(3), 1998, pp. 349-358
Citations number
39
Categorie Soggetti
Chemistry Physical
Journal title
International journal of quantum chemistry → ACNP
ISSN journal
00207608
Volume
69
Issue
3
Year of publication
1998
Pages
349 - 358
Database
ISI
SICI code
0020-7608(1998)69:3<349:FOCOLC>2.0.ZU;2-I
Abstract
We report on ab initio calculations of the optical properties of the l ead chalcogenides PbS, PbSe, and PbTe performed with a relativistic fu ll-potential linear muffin-tin orbital method within the local density approximation. Our calculated spectra are in excellent agreement with recent ellipsometry measurements. The origin of the peaks in the spec tra is discussed: as well as the effects of increasing the chalcogen a tomic number. (C) 1998 John Wiley & Sons, Inc.