Optimización y caracterización de las propiedades estructurales y electrónicas del compuesto V5Si3: un estudio DFT

Abstract

The purpose of this work is to study some structural and electronic properties of polyatomic crystals, starting with the elements V, Si, ending with the V5Si3 alloy, making use of quantum theory and approximation methods for the analysis of the problem of many Bodies in relation to the theoretical and experimental advances reported in the literature. The results obtained by the DFT (Density Functional Theory) and the calculation of energy bands, confirm the metallic-conductive character of the silicon V5Si3 and its compact hexagonal structure reported in the literature and compared with the tetragonal structure. The theoretical and experimental foundations that support the calculations of structural and electronic properties are configured in four chapters, beginning with the mathematical and physical foundations of group theory. Then, the behavior of the electrons in the crystals is analyzed, emphasizing the difference between the real space and the "k" space, also analyzing the Kronig-Penney approximation model, and the process of making bands from East. Here are some approximate solution methods for the Schroedinger equation for many bodies with an emphasis on the DFT (Density Functional Theory) method. Finally, the detailed description of the computational calculations made to determine the structural and electronic properties of the V, Si and V5Si3 alloys in their natural crystallization phases, and using the DFT (Density Functional Theory) implemented by the software Wien2K; and then describe the general conclusions.