Bulut, Pınar2023-05-062023-05-0620222146-05742536-4618https://doi.org/10.21597/jist.1129531https://search.trdizin.gov.tr/yayin/detay/1146786https://hdl.handle.net/20.500.11776/11949Structural, dielectric, and lattice dynamical properties of AgCl in the rock-salt structure are studied using density functional theory within generalized gradient approximation(GGA) in Perdew-Burke-Erzhenhof(PBE) parametrization and plane-wave pseudopotential method. The effect of van der Waals interaction (vdW) and Hubbard-U is investigated in detail for the lattice parameters, bulk modulus, dielectric, and phonon properties and compared to available experimental measurements. It is found that, inclusion of vdW interactions together with Hubbard U parameter to the standard GGA-PBE (PBE+vdW+U) improved the agreement with experimental lattice constant and bulk modulus of rock-salt AgCl. Moreover, PBE+vdW+U method is also correctly describes the acoustic and transverse optical (TO) phonon dispersion relation curves. The large underestimation (15%) of GGA-PBE in the longitudinal optical (LO) modes with respect to experiment is also decreased to 5% within the PBE+vdW+U method. This work demonstrates the applicability and accuracy of the van der Waals interaction and Hubbard-U term in predicting the structural, dielectric, and lattice dynamical properties of AgCl in the rock-salt structure.en10.21597/jist.1129531info:eu-repo/semantics/openAccessHalide semiconductorsdensity functional theoryphonon dispersionArticle124216621741146786