Teste de pseudos-potenciais tipo Troullier-Martins para o pacote Siesta aplicados aos metais de transição dicalcogenados

Abstract

The great advances in experimental techniques for the synthesis and characterization Transition Metal Dicalcogenides(TMDCs) and its possible applications such as twodimensional nanostructures have motivated their study.The TMDCs form a family of more than forty distinct elements, presenting several interesting physico-chemical properties. From the electronic point of view, the TMDCs show characteristics ranging from the superconducting considerable gap semiconductors. From this perspective, the study of electronic properties is of fundamental importance for the indication of possible applications of these materials in experiments feasible.In view of this, in this work we realize the pseudo-potential standard test Pickled type Troullier-Martins, for various chemical species (transition metals and chalcogenides) associated with the formation of TMDCs. These new pseudo-potential (including relativistic corrections) were then applied to SIESTA package (Spanish Initiative for Electronic Simulations with Thousands of Atoms - SIESTA) to calculate the electronic structure of these materials from the application of Density Functional Theory(DFT). TMDCs in this work were studied in the forms of three-dimensional crystal (bulk), bilayer and monolayer. The results obtained with the new pseudo-potentials were contrasted with prior theoretical and experimental results published in the literature.