Modeling the atomic-scale structure, stability, and morphological transformations in the tetragonal phase of LaVO4

Chemical Physics Letters Volume: 660 Pages: 87-92 Published: 2016

1 de setembro de 2016 CDMF Artigo 0

Surface-models-of-for-t-LaVO4. — Surface models of (110), (100), (111), (001) and (101) for t-LaVO4. The green, blue and red represent La, V and O atoms, respectively.

Writers: Amanda F. Gouveia and Mateus M. Ferrer and Júlio R. Sambrano and Juan Andrés and Elson Longo

Keywords: energy; Wulff construction; Morphology; t-LaVO4

Abstract: In this communication, a systematic study of the surface structure, including energy management during morphological transformations of tetragonal phase of LaVO₄, has been carried out. For this study, we combined experimental findings and first-principles calculations to develop a Wulff construction model. Our findings can help further understand the synthetic control of crystal shape via tuning of surface chemistry.

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