The journal "Physical Chemistry Chemical Physics" chooses an article of the UJI as a hot paper of 2018 for its contribution to the control of the properties of multiferroic materials



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## The journal "Physical Chemistry Chemical Physics" chooses an article of the UJI as a hot paper of 2018 for its contribution to the control of the properties of multiferroic materials

18/09/2018 |
SCP

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The last article published by the Theoretical and Computational Chemistry Group, led by Professor Juan Manuel Andrés Bort, in collaboration with researchers from the Functional Materials Development Centre (CDMF) of the Federal University of São Carlos (UFSCar), has been chosen as an important article or *hot paper* of 2018 by the journal *Physical Chemistry Chemical Physics* (PCCP), one of the leading publications in this field. In addition, another of its lines of work has been highlighted in the report of the State Agency that funds research in the State of São Paulo, FAPESP, for its great potential in future applications.

In particular, the article chosen as an outstanding work of 2018 by the PCCP journal presents significant advances in the control of the properties of multiferroic materials, materials with extensive technological applications especially for the electronics industry.

This study has used computational calculations to investigate how the oxygen vacancies of the ATiO3 multiferroic compounds (A = Mn, Fe, Ni) modify their magnetic and electronic properties. Researchers have demonstrated how to control these oxygen vacancies and have designed a valuable strategy to modulate the multiferroic properties of these materials, thus extending their possible technological applications.

On the other hand, the annual report of FAPESP highlights the progress of the project *Synthesis and characterization of ZnO/SnO2 heterostructures obtained by the hydrothermal method: application as gas sensors*, in relation to future applications. For example, for the development of devices similar to breathalysers that, through sensors, allow the evaluation of glycaemic data.

The study highlighted by FAPESP, published in the *Journal of Alloys and Compounds*, shows how silver tungstate nanorods (α-Ag2WO4) have a high level of sensitivity to acetone and can be used repeatedly to measure the levels of this compound. Acetone is a respiratory marker of diabetes since the amount exhaled by diabetics is approximately twice that of exhaled by non-diabetics. Thus, this material can be used in the manufacture of sensors capable of detecting levels of acetone in human breathing, and, therefore, as a non-invasive diagnostic method of this disease.

Both works are the result of a collaboration of almost 30 years between this group of the UJI and the CDMF of the UFSCar, which has resulted in numerous scientific works in the area of ​​computational chemistry and materials science. In addition, the work highlighted by the Brazilian government has also involved researchers from the University of São Paulo, the State University of Piauí and the Aix-Marseille University in France.

**Publications**

Ribeiro, R. A. P.; Longo, E.; Andrés, J.; de Lazaroa, S.R.  “A DFT investigation of the role of oxygen vacancies on the structural, electronic and magnetic properties of ATiO3 (A = Mn, Fe, Ni) multiferroic materials” ***Phys. Chem. Chem. Phys.***, 2018, DOI: 10.1039/c8cp04443k

Da Silva, L.F.; Catto, A.C.; Avansi Jr., W.; Cavalcante, L.S.; Mastelaro, V.R.; Andres, J.; Aguir, K.; Longo, E.  Acetone gas sensor based on α-Ag2WO4 nanorods obtained via a microwave-assisted hydrothermal route. *Journal of Alloys and Compounds*, 2016, 683, 186-190

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