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Theoretical investigation on the surface and morphological properties of lead nickelate multiferroics: vacancy dependency

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Abstract

In the context of the development of materials, morphology control represents an important tool for tuning their properties, thus enabling their application on photocatalysis, energy conversion and other areas. In this work, DFT/B3LYP methodology was carried out to investigate the surface structure and the electronic, ferroelectric and magnetic properties of low index surfaces of the multiferroic PbNiO3 material at the R3c crystalline phase. The results indicate that the surface energy increases in the following the order (110) < (012) < (111) < (001) < (101) < (100). These results allow us to predict the available morphologies, finding that six theoretical morphologies correspond to those reported experimentally, while nine morphologies have not yet been reported experimentally. The properties of the exposed surfaces for each morphology can be associated with the number of oxygen vacancies (V0), and the presence of uncoordinated [NiO6] and [PbO6] clusters.

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Acknowledgements

The authors acknowledge support from CAPES, CNPq, Fundação Araucária (Financing Project 009/2017) and the High-Performance Computing Laboratory (LCAD) from Ponta Grossa State University for their computational facilities acquired through FINEP CT-INFRA/2013 support.

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  1. State University of Ponta Grossa, Ponta Grossa, Paraná, Brazil

    Luis Henrique da Silveira Lacerda & Sergio Ricardo de Lazaro

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da Silveira Lacerda, L.H., de Lazaro, S.R. Theoretical investigation on the surface and morphological properties of lead nickelate multiferroics: vacancy dependency. J Mater Sci 55, 6875–6890 (2020). https://doi.org/10.1007/s10853-020-04526-5

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