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Ab initio study of superconducting and topological systems

Grant number: 20/08258-0
Support type:Scholarships in Brazil - Doctorate
Effective date (Start): October 01, 2020
Effective date (End): September 30, 2024
Field of knowledge:Physical Sciences and Mathematics - Physics - Condensed Matter Physics
Principal Investigator:Luiz Tadeu Fernandes Eleno
Grantee:Pedro Pires Ferreira
Home Institution: Escola de Engenharia de Lorena (EEL). Universidade de São Paulo (USP). Lorena , SP, Brazil

Abstract

With the growing interest of the scientific and technological community in the discovery of novel topological materials, especially metallic systems, first-principles electronic-structure methods and effective models established themselves as the central pillar, providing a theoretical basis for predicting new systems and the understanding of the fundamental electronic state, thus enabling a direct comparison between theory and experiment. The present PhD project aims to investigate novel superconducting and topological semimetals (Weyl/Dirac) with unconventional phases of scientific and technological interest. For this, the most recent theoretical-computational methods based on the Density Functional Theory (DFT) and semi-empirical tight-binding models will be used. Structural, electronic, vibrational and topological properties of transition metal dicalcogenides systems, of composition ZrTe2, NiTe2 and PtTe2, will be investigated, with intercalating elements in the van der Waals gap in function of composition and pressure; and new possible topological materials, still unexplored, according to the Theory of Topological Quantum Chemistry. The work will be carried out in collaboration with experimental groups, developing and characterizing such materials. In this way, we intend to describe the physical mechanisms and exotic quantum states emerging from these systems, and propose, a posteriori, efficient ways to manipulate such states. (AU)