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
• Status: Discontinued
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal researcher: Luiz Tadeu Fernandes Eleno
• Grantee: Pedro Pires Ferreira
• Home Institution: Escola de Engenharia de Lorena (EEL). Universidade de São Paulo (USP). Lorena , SP, Brazil
• Associated scholarship(s): 21/13441-1 - Ab initio evolutionary crystal structure prediction of transition metal tellurides under pressure, BE.EP.DR

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)

Scientific publications

(4)

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

BHATTACHARYYA, A.; FERREIRA, P. P.; PANDA, K.; MASUNAGA, S. H.; DE FARIA, L. R.; CORREA, L. E.; SANTOS, F. B.; ADROJA, D. T.; YOKOYAMA, K.; DORINI, T. T.; JARDIM, R. F.; ELENO, L. T. F.; MACHADO, A. J. S. Electron-phonon superconductivity in C-doped topological nodal-line semimetal Zr5Pt3: a muon spin rotation and relaxation (mu SR) study. JOURNAL OF PHYSICS-CONDENSED MATTER, v. 34, n. 3 JAN 19 2022. Web of Science Citations: 0.

PEREIRA DOS SANTOS, JULIO CESAR; ARAUJO PINTO DA SILVA, ANTONIO AUGUSTO; FERREIRA, PEDRO PIRES; DORINI, THIAGO TREVIZAM; DE BARROS, DENIS FELIPE; DE ABREU, DANILO ALENCAR; FERNANDES ELENO, LUIZ TADEU; NUNES, CARLOS ANGELO; COELHO, GILBERTO CARVALHO. Thermodynamic modeling of the Al-Nb-V system. CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, v. 74, SEP 2021. Web of Science Citations: 0.

DORINI, THIAGO T.; DE FREITAS, BRUNO X.; FERREIRA, PEDRO P.; CHAIA, NABIL; SUZUKI, PAULO A.; JOUBERT, JEAN-MARC; NUNES, CARLOS A.; COELHO, GILBERTO C.; ELENO, LUIZ T. F. 2 phase site occupancies in the Cr-Si-B system: a combined synchroton-XRD/first-principles stud. SCRIPTA MATERIALIA, v. 199, JUL 1 2021. Web of Science Citations: 0.

DE FARIA, L. R.; FERREIRA, P. P.; CORREA, L. E.; ELENO, L. T. F.; TORIKACHVILI, M. S.; MACHADO, A. J. S. Possible multiband superconductivity in the quaternary carbide YRe2SiC. SUPERCONDUCTOR SCIENCE & TECHNOLOGY, v. 34, n. 6 JUN 2021. Web of Science Citations: 0.