Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1518096 | Journal of Physics and Chemistry of Solids | 2006 | 8 Pages |
Abstract
We present first principles calculations of the electronic and the optical properties of the filled tetrahedral compounds LiZnN, LiZnP, and LiZnAs performed with the full potential linearized augmented plane wave method within the local density approximation. The origin of the small gap of LiZnN is attributed to the strong p-d coupling in this compound. The assignments of the structures in the optical spectra and band structure transitions are discussed in detail. The predicted values of the dielectric constants for LiZnP and LiZnAs are close to those of the binary compounds GaP and GaAs, respectively.
Related Topics
Physical Sciences and Engineering
Materials Science
Electronic, Optical and Magnetic Materials
Authors
F. Kalarasse, B. Bennecer,