Bulk Modulus, Elastic Constants, and Force Constants of Interatomic Bonds of II–III<sub>2</sub>–VI<sub>4</sub> Compounds
И. А. Мамедова, Z. A. Jahangirli, T. G. Kerimova, N. A. Abdullayev
Abstract
Ab initio density functional perturbation theory is used to calculate the elastic constants of CdGa 2 S 4 , CdGa 2 Se 4 , CdGa 2 Te 4 , and ZnGa 2 Se 4 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 CdGa 2 Te 4 and ZnGa 2 Se 4 compounds are calculated. Regularities in the dependence of the frequencies of Raman‐active phonons on the atomic masses are established.
Topics & Concepts
Force constantBulk modulusPhononInteratomic potentialShear modulusElastic modulusDensity functional theoryPoisson's ratioAb initioMaterials scienceModulusYoung's modulusPerturbation theory (quantum mechanics)ThermodynamicsChemistryPoisson distributionCondensed matter physicsComputational chemistryMolecular dynamicsPhysicsMoleculeQuantum mechanicsComposite materialMathematicsStatisticsOrganic chemistryChalcogenide Semiconductor Thin FilmsSolid-state spectroscopy and crystallographyCrystal Structures and Properties