Bulk Modulus, Elastic Constants, and Force Constants of Interatomic Bonds of II–III2–VI4 Compounds

Ab initio density functional perturbation theory is used to calculate the elastic constants of CdGa2S4, CdGa2Se4, CdGa2Te4, and ZnGa2Se4 thiogallates. The values of the bulk modulus, shear modulus, Young's modulus, and Poisson's ratio are determined. The force constants of interatomic bond...

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Bibliographic Details
Published in:physica status solidi (b) 2023-06, Vol.260 (6), p.n/a
Main Authors: Mamedova, Irada A., Jahangirli, Zakir A., Kerimova, Taira G., Abdullayev, Nadir A.
Format: Article
Language:English
Subjects:
chalcopyrites
elastic constants
force constants
phonons
Raman scattering
reduced mass
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Summary:Ab initio density functional perturbation theory is used to calculate the elastic constants of CdGa2S4, CdGa2Se4, CdGa2Te4, and ZnGa2Se4 thiogallates. The values of the bulk modulus, shear modulus, Young's modulus, and Poisson's ratio are determined. The force constants of interatomic bonds in CdGa2Te4 and ZnGa2Se4 compounds are calculated. Regularities in the dependence of the frequencies of Raman‐active phonons on the atomic masses are established. Ab initio density functional perturbation theory is used to calculate the elastic constants of CdGa2S4, CdGa2Se4, CdGa2Te4, and ZnGa2Se4 thiogallates. The values of the elastic modulus are determined. The force constants of interatomic bonds in CdGa2Te4 and ZnGa2Se4 compounds are calculated. Regularities in the dependence of the frequencies of Raman‐active phonons on the atomic masses are established.
ISSN:0370-1972
1521-3951
DOI:10.1002/pssb.202200441