Ab-initio investigation of electronic and phononic properties of superconducting TMDs

• Grant number: 18/10835-6
• Support Opportunities: Scholarships in Brazil - Master
• Start date: September 01, 2018
• End date: August 31, 2020
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Agreement: Coordination of Improvement of Higher Education Personnel (CAPES)
• Principal Investigator: Luiz Tadeu Fernandes Eleno
• Grantee: Pedro Nunes Ferreira
• Host Institution: Escola de Engenharia de Lorena (EEL). Universidade de São Paulo (USP). Lorena , SP, Brazil

Abstract

The race to improve and discover new superconducting materials - whether to map the magnetic field generated by brain activity or to start a new era of quantum computing, in high technological applications - has been one of the greatest scientific challenges of our decade. Recently, with the advent of faster and more efficient computers, and development of theories capable to describe with incredible accuracy the phenomenon of superconductivity, it has became possible to tackle this problem by using first-principles electronic structure methods. From this perspective, the present master project aims to investigate the electronic structure and vibrational properties of non-conventional superconducting materials by using first principles calculations based on the Density Functional Theory (DFT). We will investigate the quasi-two-dimensional intercalated transition metal dichalcogenides (TMDs) with composition ZrTe2 and NiTe2 with different foreign species into the van der Waals gap, from which non-conventional superconducting properties may emerge. Within this context, we intend to study the mechanism behind the superconductivity of these systems and propose ways of improving and manipulating their electronic and superconducting properties.

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, R. P.; SANTOS, F. B.; ADROJA, D. T.; LORD, J. S.; CORREA, L. E.; MACHADO, A. J. S.; MANESCO, A. L. R.; ELENO, L. T. F.. Two-band superconductivity with unconventional pairing symmetry in HfV2Ga4. PHYSICAL REVIEW RESEARCH, v. 2, n. 2, APR 1 2020. (16/11565-7, 19/05005-7, 16/11774-5, 18/08819-2, 18/10835-6, 19/07082-9, 18/20546-1, 16/10167-8)

CORREA, LUCAS; FERREIRA, PEDRO S.; DE FARIA, LEANDRO R.; DORINI, THIAGO T.; LUZ, MARIO S. DA; FISK, ZACHARY; TORIKACHVILI, MILTON S.; ELENO, LUIZ T. F.; MACHADO, ANTONIO J. S.. Evidence for multiband superconductivity and charge density waves in Ni-doped ZrTe2. Journal of Alloys and Compounds, v. 907, p. 9-pg., 2022-03-15. (19/14359-7, 18/08819-2, 18/10835-6, 19/05005-7, 20/08258-0)

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. (19/05005-7, 18/10835-6, 20/08258-0)

FERREIRA, P. P.; MANESCO, A. L. R.; DORINI, T. T.; CORREA, L. E.; WEBER, G.; MACHADO, A. J. S.; ELENO, L. T. F.. Strain engineering the topological type-II Dirac semimetal NiTe2. PHYSICAL REVIEW B, v. 103, n. 12, p. 13-pg., 2021-03-15. (19/14359-7, 16/10167-8, 19/05005-7, 20/08258-0, 19/07082-9, 18/08819-2, 18/10835-6)