Functional lattice instabilities in naturally layered perovskites

• Grant number: 18/07760-4
• Support Opportunities: Regular Research Grants
• Start date: October 01, 2018
• End date: January 31, 2023
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Agreement: Fundação para a Ciência e a Tecnologia (FCT)
• Principal Investigator: Helena Maria Petrilli
• Grantee: Helena Maria Petrilli
• Principal researcher abroad: Armandina Maria Lima Lopes
• Institution abroad: Universidade do Porto (UP), Portugal
• Host Institution: Instituto de Física (IF). Universidade de São Paulo (USP). São Paulo , SP, Brazil
• Associated researchers: Lucy Vitoria Credidio Assali
• Associated research grant(s): 20/00802-3 - First-principles study of functional materials for energy storage: electrochemical interfaces and advanced spectroscopy, AP.R SPRINT
• Associated scholarship(s): 19/07661-9 - Functional lattice instabilities in naturally layered perovskites, BP.PD

Abstract

Room temperature magneto-electric (ME) compounds are very rare and high-quality artificially layered ones are in general difficult and costly to produce. Naturally Layered structures (NLP) offer, in this respect, an inspiring alternative route to achieve non-expensive and high performance room temperature MEs. Moreover, such materials offer also functionalities like negative thermal expansion enlarging vastly application potential. Here, the study of NLP like structures, aiming new functional materials for sustainable energy and health applications, is envisaged. The project relies on two interrelated pathways, viz: 1) Using the huge potentialities, yet not fully explored, of NLP, this project will develop new systems with enhanced room temperature cross-coupled response. The manipulation of acentricity will be achieved by means of rotations of oxygen octahedra and cation site order. For this, the main vectors will be the incorporation of multiple cations into Ca3(Mn,Ti)2O7 and AA BMnO6 lattices, strain engineering and high pressure, thus adjusting lattice, electric and magnetic interactions. 2) Using a set of complementary techniques including singular local probe ones a comprehensive study on the competition/cooperation between spin, charge and orbital degrees of freedom, as well as their complex linkage to lattice instabilities and functional coupling effects is envisaged. The relevant properties in these materials are typically correlated to local landscapes that are not well described by long-range crystallographic/magnetic average models. By determining the atomic scale details leading to spontaneous ferroic orders via local probe techniques, new strategies to manufacture novel functional structures will materialize. DFT calculations will build on the understanding on how ferroic orders might arise and will assist in the atomic scale-up of new multiferroics.The team is a balanced mix of senior and highly motivated young PhD students and relies on a long-standing collaboration on material?s research exploring expertise/techniques complementarity, now joined together to develop new NLP functionalities. Traditional methods for bulk sample production are available at FCUP, and will be complemented by Metastable bulk ones at Institute Neel and thin film production at Minho Univ. A plethora of techniques for extended physical studies are available at the proponent institution (PI), recently reinforced by the approval of the Network of Extreme conditions Laboratories-NECL leaded by the PI(Portugal) under the National(Portuguese) Roadmap of Research Infrastructures. Local probe studies are also expected at ISOLDE CERN and Oak Ridge National Lab. Finally DFT calculations will be performed by the São Paulo Univ. team and supported by Dr. Stroppa at CNR-SPIN L?Aquila. By the materials here produced and the knowledge generated, this research will decisively contribute to improve room temperature magneto-electric materials and devices (AU)

Scientific publications

(10)

(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)

LOPES, A. M. L.; TEIXEIRA, R. C.; MOREIRA, R. P.; PETRILLI, H. M.; ASSALI, L. V. C.; ARAUJO, J. P.. Monitoring LaMnO3 Jahn-Teller distortion via electric-field gradient ab initio calculations. ELECTRONIC STRUCTURE, v. 1, n. 4, p. 10-pg., 2019-12-01. (18/07760-4)

ROCHA-RODRIGUES, P.; SANTOS, S. S. M.; MIRANDA, I. P.; OLIVEIRA, G. N. P.; CORREIA, J. G.; ASSALI, L. V. C.; PETRILLI, H. M.; ARAUJO, J. P.; LOPES, A. M. L.. Ca3Mn2O7 structural path unraveled by atomic-scale properties: A combined experimental and ab initio study. PHYSICAL REVIEW B, v. 101, n. 6, p. 10-pg., 2020-02-12. (18/07760-4)

ROCHA-RODRIGUES, PEDRO; SANTOS, SAMUEL S. M.; OLIVEIRA, GONCALO N. P.; LEAL, TIAGO; MIRANDA, IVAN P.; DOS SANTOS, ANTONIO M.; CORREIA, JOAO G.; ASSALI, LUCY V. C.; PETRILLI, HELENA M.; ARAUJO, JOAO P.; et al. Ca2MnO4 structural path: Following the negative thermal expansion at the local scale. PHYSICAL REVIEW B, v. 102, n. 10, p. 9-pg., 2020-09-28. (18/07760-4)

MISCIONE, JUAN MANUEL COSTA; DA SILVA, FELIPE CARNEIRO; MARCONDES, MICHEL LACERDA; PETRILLI, HELENA MARIA; SCHON, CLAUDIO GERALDO. Evaluating residual stresses in compositionally graded TiN films via ab initio and Rietveld simulation. MATERIALIA, v. 28, p. 17-pg., 2023-02-24. (19/07661-9, 18/07760-4)

BARBOSA, M. C. B.; DA SILVA, E. LORA; LEKSHMI, P. NEENU; MARCONDES, M. L.; ASSALI, L. V. C.; PETRILLI, H. M.; LOPES, A. M. L.; ARAUJO, J. P.. Pressure-Induced Phase Transformations of Quasi-2D Sr₃Hf₂O₇. Journal of Physical Chemistry C, v. 127, n. 31, p. 8-pg., 2023-08-01. (19/07661-9, 18/07760-4)

MARCONDES, MICHEL L.; SANTOS, SAMUEL S. M.; MIRANDA, IVAN P.; ROCHA-RODRIGUES, PEDRO; ASSALI, LUCY V. C.; LOPES, ARMANDINA M. L.; ARAUJO, JOAO P.; PETRILLI, HELENA M.. Cadmium-based ferroelectrics with the Ruddlesden-Popper and double perovskite structures: a theoretical study. JOURNAL OF MATERIALS CHEMISTRY C, v. 8, n. 41, p. 14570-14578, NOV 7 2020. (19/07661-9, 18/07760-4)

ROCHA-RODRIGUES, P.; SANTOS, S. S. M.; MIRANDA, I. P.; OLIVEIRA, G. N. P.; CORREIA, J. G.; ASSALI, L. V. C.; PETRILLI, H. M.; ARAUJO, J. P.; LOPES, A. M. L.. Ca3Mn2O7 structural path unraveled by atomic-scale properties: A combined experimental and ab initio study. Physical Review B, v. 101, n. 6, FEB 12 2020. (18/07760-4)

MARCONDES, MICHEL L.; SANTOS, SAMUEL S. M.; MIRANDA, IVAN P.; ROCHA-RODRIGUES, PEDRO; ASSALI, LUCY V. C.; LOPES, ARMANDINA M. L.; ARAUJO, JOAO P.; PETRILLI, HELENA M.. On the stability of calcium and cadmium based Ruddlesden-Popper and double perovskite structures. JOURNAL OF MATERIALS CHEMISTRY C, v. 9, n. 42, OCT 2021. (18/07760-4, 19/07661-9)

SANTOS, SAMUEL S. M.; MARCONDES, MICHEL L.; MIRANDA, IVAN P.; ROCHA-RODRIGUES, PEDRO; ASSALI, LUCY V. C.; LOPES, ARMANDINA M. L.; PETRILLI, HELENA M.; ARAUJO, JOAO P.. Spontaneous electric polarization and electric field gradient in hybrid improper ferroelectrics: insights and correlations. JOURNAL OF MATERIALS CHEMISTRY C, v. 9, n. 22, JUN 14 2021. (19/07661-9, 18/07760-4)

DA SILVA, ESTELINA LORA; GERAMI, ADELEH MOKHLES; LEKSHMI, P. NEENU; MARCONDES, MICHEL L.; ASSALI, LUCY V. C.; PETRILLI, HELENA M.; CORREIA, JOAO GUILHERME; LOPES, ARMANDINA M. L.; ARAUJO, JOAO P.. Group Theory Analysis to Study Phase Transitions of Quasi-2D Sr3Hf2O7. NANOMATERIALS, v. 11, n. 4, p. 16-pg., 2021-04-01. (19/07661-9, 18/07760-4)