Review on the application of density functional theory to predict the color, electronic, and optical properties of ceramic pigments along with experimental confirmation

Abstract

Ceramic pigments are inorganic materials that can be used in industrial applications. Here, we reviewed the works reported in the literature where first-principles calculations based on density functional theory (DFT) have been used to predict the color, electronic, and optical properties, along with experimental confirmation. Recently, theoretically predicting the color of ceramic pigments has been proposed as a new idea, and some studies have been conducted in this field. The research papers calculated the different properties of pigments using DFT and provided a solution to predict the color of ceramic pigments. Herein, it has been shown how methods such as Lanczos, Bethe-Salpeter equation (BSE), and many-body \(F_{xc}\) kernel for long-range correction (LRC) model can be used to predict the absorption spectra of ceramic pigments. The absorption spectra data were imported into the Color Viewer software to calculate the color of the pigments. This review presents and discusses recent studies using DFT for ceramic pigments and explains how to complete this theory.