Abordagem DFT das propriedades eletrônicas do cristal do CUWO4

Abstract

In this work, first-principles calculations were carried out based on the Theory of Density Functional Analysis (DFT) to investigate the structural and electronic properties of CuWO4 crystal. To this end, the Quantum ESPRESSO software was used, employing the GGA-PBE and LDA exchange and correlation functionals. For this purpose, the parameters optimized networking, energy bands, total densities of states (DOS), and projected density of states (PDOS). The properties obtained provided fundamental information about energy levels and the contributions of the most relevant orbitals. The results highlight the significant influence of the exchange-correlation functional in calculations and provide valuable insights into the properties of interest of CuWO4. Studies like this are fundamental for developing materials and advanced technologies with applications in catalysis, photonics, energy storage, and semiconductors, where an accurate description of electronic properties is essential for the construction of more efficient devices