First-principles calculations for phonons in AgGaX2(X = Se,Te) chalcopyrite crystals
| Autor: | K Parlinski, J Lazewski |
|---|---|
| Rok vydání: | 1999 |
| Předmět: |
Condensed matter physics
Infrared Phonon Chalcopyrite Chemistry Direct method Condensed Matter Physics Inelastic neutron scattering Condensed Matter::Materials Science symbols.namesake visual_art visual_art.visual_art_medium symbols General Materials Science Density functional theory Local-density approximation Raman spectroscopy |
| Zdroj: | Journal of Physics: Condensed Matter. 11:9673-9678 |
| ISSN: | 1361-648X 0953-8984 |
| DOI: | 10.1088/0953-8984/11/48/324 |
| Popis: | Density functional theory with the local density approximation has been used to calculate Hellmann-Feynman forces for two chalcopyrite crystals: AgGaSe2 and AgGaTe2. Applying the direct method, phonons at all high-symmetry points of the chalcopyrite structure have been obtained. The results are in very good agreement with experimental data from Raman, infrared, and inelastic neutron scattering. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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