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We presented the results of various aspects related to structural, elastic, electronic, dynamic, and magnetic parameters of cubic perovskite CeCrO 3 by means of the full-potential linearized augmented plane wave (FP-LAPW) approach. The calculation of the unit cell volume against the total energy curve confirms that CeCrO 3 exhibits higher energetic stability in the ferromagnetic (FM) order. Calculated structural aspects at equilibrium demonstrate excellent similarity to present information, lending credibility to our results. Moreover, monocrystalline elastic constants have been analyzed numerically. These constants provide insights into several related properties, including elastic anisotropy, mechanical stability, and several polycrystalline elastic aspects. Furthermore, the phonon dispersion curves obtained from our calculations reveal the existence of soft modes, which suggests the potential metastability of CeCrO 3 . Through an analysis of the energy band dispersions, the half-metallic nature of this material is confirmed, such as E g = 3.00 and 3.13 eV for the HM state within generalized gradient approximations Perdew-Burke-Ernzerhof (GGA-PBE) and Tran-Blaha modified Becke-Johnson (TB-mBJ) calculations, respectively, as well as the FM total magnetic moment of 4.000 μB. Partial density of states (PDOS) aided in identifying the electronic states that contribute to the energy bands. Finally, the computed total magnetic moment aligns fit the theoretical findings available in the literature., Competing Interests: The authors declare no competing financial interest., (© 2024 The Authors. Published by American Chemical Society.)

Eco-friendly approaches for the preparation of nanomaterials have recently attracted considerable attention of scientific community due to rising environmental distresses. The aim of the current study is to prepare titanium dioxide (TiO 2 ) nanoparticles (NPs) using an eco-friendly approach and investigate their performance for the photocatalytic degradation of hazardous organic dyes. For this, TiO 2 NPs were prepared by using the aqueous extract of the Pulicaria undulata (L.) plant in a single step at room temperature. Energy-dispersive X-ray spectroscopy established the presence of both titanium and oxygen in the sample. X-ray diffraction revealed the formation of crystalline, anatase-phase TiO 2 NPs. On the other hand, transmission election microscopy confirmed the formation of spherical shaped NPs. The presence of residual phytomolecules as capping/stabilization agents is confirmed by UV-vis analysis and Fourier-transform Infrared spectroscopy. Indeed, in the presence of P. undulata , the anatase phase of TiO 2 is stabilized at a significantly lower temperature (100 °C) without using any external stabilizing agent. The green synthesized TiO 2 NPs were used to investigate their potential for the photocatalytic degradation of hazardous organic dyes including methylene blue and methyl orange under UV-visible light irradiation. Due to the small size and high dispersion of NPs, almost complete degradation (∼95%) was achieved in a short period of time (between 1 and 2 h). No significant difference in the photocatalytic activity of the TiO 2 NPs was observed even after repeated use (three times) of the photocatalyst. Overall, the green synthesized TiO 2 NPs exhibited considerable potential for fast and eco-friendly removal of harmful organic dyes., Competing Interests: The authors declare no competing financial interest., (© 2022 The Authors. Published by American Chemical Society.)