New materials for energy and spintronics

• Grant number: 22/10095-8
• Support Opportunities: Regular Research Grants
• Start date: May 01, 2023
• End date: September 30, 2025
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Agreement: CONFAP - National Council of State Research Support Foundations
• Principal Investigator: Helena Maria Petrilli
• Grantee: Helena Maria Petrilli
• Host Institution: Instituto de Física (IF). Universidade de São Paulo (USP). São Paulo , SP, Brazil
• Associated researchers: Armandina Maria Lima Lopes ; Carlos Moyses Araujo ; João Pedro Esteves de Araújo ; Lucy Vitoria Credidio Assali

Abstract

This project aims to develop theoretical tools and perform simulations of advanced functional materials for energy and spintronics. This proposal can be divided into sub-projects that involve: (i) characterizing and designing functional materials relevant to the next generation of solid-state lithium metal battery technologies, focusing on the electrochemical interface; (ii) contribute to the rational design of new magnetic materials with potential application in spintronics and magnonics, through the study of the electronic, structural and magnetic properties of complex systems, such as skyrmions, in addition to (iii) the study of Perovskites with multiferroic properties, applications in molecular electronics and energy materials, which can focus on new sources of clean energy, greater storage and data processing capacity, and low energy consumption. In this context, photovoltaic or photoelectrochemical materials present as very promising for technologies of a "green future" and the control of network instabilities in perovskite-derived layered structures offers an inspiring solution towards efficient materials for the use of solar energy. We will use theoretical research tools in interdisciplinary areas through applications of Quantum Mechanics in the areas of Physics/Chemistry and Physics/Materials Engineering. All investigations will be carried out using ab initio methods based on density functional theory, combined with multi-configuration theory and advanced spectroscopy calculations, in the case of batteries, or with spin dynamics simulations for green energy studies in new magnetic materials. (AU)

Scientific publications

(6)

(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)

SOUSA, O. M.; SORGENFREI, F.; CARVALHO, F. O.; ASSALI, L. V. C.; LALIC, M. V.; THUNSTROM, P.; ARAUJO, C. MOYSES; ERIKSSON, O.; PETRILLI, H. M.; KLAUTAU, A. B.. Ab initio investigation of ZnV₂O₄, ZnV₂S₄, and ZnV₂Se₄ as cathode materials for aqueous zinc-ion batteries. ACTA MATERIALIA, v. 282, p. 9-pg., 2024-10-24. (22/10095-8)

BRANDAO, JEOVANI; CARVALHO, PAMELA C.; MIRANDA, IVAN P.; MORI, THIAGO J. A.; BERON, FANNY; BERGMAN, ANDERS; PETRILLI, HELENA M.; KLAUTAU, ANGELA B.; CEZAR, JULIO C.. Proximity-induced flipped spin state in synthetic ferrimagnetic Pt/Co/Gd heterolayers. COMMUNICATIONS PHYSICS, v. 8, n. 1, p. 12-pg., 2025-01-15. (20/07397-7, 20/05609-7, 12/51198-2, 17/10581-1, 22/10095-8)

CARVALHO, PAMELA C.; MIRANDA, IVAN P.; BRANDAO, JEOVANI; BERGMAN, ANDERS; CEZAR, JULIO C.; KLAUTAU, ANGELA B.; PETRILLI, HELENA M.. Correlation of Interface Interdiffusion and Skyrmionic Phases. Nano Letters, v. 23, n. 11, p. 8-pg., 2023-05-26. (22/00581-2, 12/51198-2, 20/05609-7, 22/10095-8)

IPAVES, BRUNO; JUSTO, JOAO F.; SANYAL, BIPLAB; ASSALI, LUCY V. C.. Tuning the Electronic and Mechanical Properties of Two-Dimensional Diamond through N and B Doping. ACS APPLIED ELECTRONIC MATERIALS, v. 6, n. 1, p. 8-pg., 2024-01-04. (22/10095-8)

ROCHA-RODRIGUES, P.; MIRANDA, I. P.; SANTOS, S. S. M.; OLIVEIRA, G. N. P.; LEAL, T.; MARCONDES, M. L.; CORREIA, J. G.; ASSALI, L. V. C.; PETRILLI, H. M.; LOPES, A. M. L.; et al. Probing Ca 3 Ti 2 O 7 crystal structure at the atomic level: Insights from perturbed angular correlation spectroscopy and ab initio studies. PHYSICAL REVIEW B, v. 109, n. 22, p. 12-pg., 2024-06-03. (22/10095-8, 18/07760-4)

SOUSA, O. M.; ASSALI, L. V. C.; LALIC, M., V; ARAUJO, C. M.; ERIKSSON, O.; PETRILLI, H. M.; KLAUTAU, A. B.. Charging behavior of ZnMn₂O₄ and LiMn₂O₄ in a zinc- and lithium-ion battery: an ab initio study. JOURNAL OF PHYSICS-ENERGY, v. 6, n. 2, p. 12-pg., 2024-04-01. (22/10095-8)