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

Year 2022, , 2166 - 2174, 01.12.2022

Pınar Bulut

https://doi.org/10.21597/jist.1129531

Abstract

Structural, 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.

Keywords

Halide semiconductors, density functional theory, phonon dispersion

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