Synthesis and morphological transformation of BaWO4 crystals: Experimental and theoretical insights |
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| Affiliation: | 1. Department of Analytical and Physical Chemistry, University Jaume I (UJI), Castelló E-12071, Spain;2. CDMF-UFSCar, Universidade Federal de São Carlos, PO Box 676, 13565-905 São Carlos, SP, Brazil;3. PPGEM-IFMA, Instituto Federal do Maranhão, CEP 65030-005 São Luís, MA, Brazil;4. Department of Chemistry, Universidade Federal de Goiás, Regional Catalão, Av.Dr.Lamartine Pinto de Avelar, 75704-020 Catalão, GO, Brazil;5. CDMF-UNESP, Universidade Estadual Paulista, PO Box 355, CEP 14801-907 Araraquara, SP, Brazil;1. Department of Optoelectronics, University of Kerala, Kariavattom, Thiruvananthapuram 695581, Kerala, India;2. Department of Physics, St. Gregorios College, Kottarakara, Kerala, India;3. UGC-DAE Consortium for Scientific Research, Khandwa Road, Indore 452017, Madhya Pradesh, India;4. Department of Physics, University College of Engineering, Panruti, Tamilnadu, India;5. Department of Physics, Sri Chandrasekharendra SaraswathiViswaMahavidyalaya University, Enathur, Kanchipuram, Tamilnadu, India;6. Department of Physics, Government Arts college(Autonomous), Kumbakonam, Tamilnadu, India;1. Laboratoire de Physico-chimie des Matériaux Minéraux et leurs Applications, Centre National des Recherches en Sciences des Matériaux, BP No.73, 8027 Soliman, Tunisie;2. Département de Physique, Faculté des Sciences de Tunis, Université de Tunis-ElManar, ElManar 2092, Tunis, Tunisie |
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| Abstract: | BaWO4 crystals have been obtained by a co-precipitation method, and their structures were characterized by X-ray diffraction and Rietveld refinement techniques, while field emission scanning electron microscopy was utilized to investigate the morphology of the as-synthesized aggregates. Geometries, bulk electronic properties, surface energies, and surface tension of the obtained BaWO4 crystals were evaluated using first-principles quantum mechanical calculations. A theoretical model based on the Wulff construction was introduced to explain possible crystal morphologies by tuning their surface chemistry, which is related to the relative stability of the faceted crystals. Both the experimental and theoretical data revealed the presence of (112), (001), and (100) facets with low values of surface energy in the BaWO4 crystals. The experimental morphologies of the as-synthesized samples are similar to the theoretically obtained shapes when surface energy values for the (001) and (100) surfaces are increased simultaneously. |
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| Keywords: | Co-precipitation method Morphology DFT calculations Surface energies |
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