ISSN:
0020-7608
Keywords:
density functional theory
;
full-potential linear muffin-tin orbital method
;
optical properties
;
lead salts
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
We report on ab initio calculations of the optical properties of the lead chalcogenides PbS, PbSe, and PbTe performed with a relativistic full-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 spectra is discussed, as well as the effects of increasing the chalcogen atomic number. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 349-358, 1998
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
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