Effects of Van der Waals Interaction and Hubbard Term Correction on First Principles Calculations of Structural and Lattice Dynamical Properties of AgCl

Authors : Pınar BULUT

Pages : 2166-2174

Doi:10.21597/jist.1129531

View : 42 | Download : 15

Publication Date : 2022-12-01

Article Type : Research Paper

Abstract :Structural, dielectric, and lattice dynamical properties of AgCl in the rock-salt structure are studied using density functional theory within generalized gradient approximationinsert ignore into journalissuearticles values(GGA); in Perdew-Burke-Erzhenhofinsert ignore into journalissuearticles values(PBE); parametrization and plane-wave pseudopotential method. The effect of van der Waals interaction insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(TO); phonon dispersion relation curves. The large underestimation insert ignore into journalissuearticles values(15%); of GGA-PBE in the longitudinal optical insert ignore into journalissuearticles values(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.
Keywords : Halide semiconductors, density functional theory, phonon dispersion

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