0000000000388290
AUTHOR
Sergio Ricardo De Lazaro
Computational chemistry meets experiments for explaining the geometry, electronic structure, and optical properties of Ca10V6O25
In this paper, we present a combined experimental and theoretical study to disclose, for the first time, the structural, electronic, and optical properties of Ca10V6O25 crystals. The microwave-assisted hydrothermal (MAH) method has been employed to synthesize these crystals with different morphologies, within a short reaction time at 120 °C. First-principle quantum mechanical calculations have been performed at the density functional theory level to obtain the geometry and electronic properties of Ca10V6O25 crystal in the fundamental and excited electronic states (singlet and triplet). These results, combined with the measurements of X-ray diffraction (XRD) and Rietveld refinements, confirm…
Experimental and theoretical study of the energetic, morphological, and photoluminescence properties of CaZrO3:Eu3+
In this study, we present a combined experimental and theoretical study of the geometry, electronic structure, morphology, and photoluminescence properties of CaZrO3:Eu3+ materials. The polymeric precursor method was employed to synthesize CaZrO3:Eu3+ crystals, while density functional theory calculations were performed to determine the geometrical and electronic properties of CaZrO3:Eu3+ in its ground and excited electronic states (singlet and triplet). The results were combined with X-ray diffraction (XRD) measurements to elucidate the local structural changes induced by the introduction of Eu3+ in the crystal lattice. This process results in the formation of intermediate levels in the ba…
Theoretical approach for determining the relation between the morphology and surface magnetism of Co3O4
Abstract Precisely controlling the different aspects of the morphology and magnetic properties of metal oxides are fundamental to materials design. A theoretical approach, based on the Wulff construction and magnetization density (M) index, is presented to clarify the relation between the morphology and surface magnetism. The M index allows us to evaluate the uncompensated spins at the (1 0 0), (1 1 0), (1 1 1) and (1 1 2) surfaces of Co3O4 with a spinel structure. The investigated morphologies show an excellent agreement with the experimental results, with the main contribution coming from the (1 0 0) and (1 1 1) magnetic planes. The present results are also helpful in clarifying the intri…