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

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. (C) 2016 Elsevier B.V. All rights reserved.