A combined theoretical and experimental study of electronic structure and optical properties of β-ZnMoO4 microcrystals

Cavalcante, L. S.; Moraes, E.; Almeida, M. A. P.; Dalmaschio, Cleocir José; Batista, N. C.; Varela, José Arana; Longo, Elson; Li, Máximo Siu; Andrés, Juán; Beltrán, Armando

doi:10.1016/j.poly.2013.02.006

Cited by 89 publications

(45 citation statements)

References 69 publications

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“…The results presented in Fig. 12 [19][20][21][22][23][24] and resemble experimental findings for molybdenum trioxide MoO 3 [48] , as well as those for other higher transition metal oxides, particularly TiO 2 [49] , V 2 O 5 [50] and WO 3 [51] . As can be seen from Fig.…”

Section: Resultssupporting

confidence: 80%

Electronic structure of β-RbNd(MoO4)2 by XPS and XES

Atuchin

Khyzhun

Чимитова

et al. 2015

Journal of Physics and Chemistry of Solids

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Section: Resultssupporting

confidence: 80%

Electronic structure of β-RbNd(MoO4)2 by XPS and XES

Atuchin

Khyzhun

Чимитова

et al. 2015

Journal of Physics and Chemistry of Solids

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“…Unfortunately, less efforts have been dedicated to molybdates than to tungstates. However, the above stated hypothesis has been confirmed in the case of wolframite-type ZnMoO 4 , which has E g = 3.22 eV [39]. A similar value is expected for MgMoO 4 , ruling out estimations that range from 4.5 to 5.5 eV [40].…”

Section: Electronic Structure and Band Gapsupporting

confidence: 54%

A Brief Review of the Effects of Pressure on Wolframite-Type Oxides

Errandonea

Ruiz‐Fuertes

2018

Crystals

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Abstract:In this article, we review the advances that have been made on the understanding of the high-pressure (HP) structural, vibrational, and electronic properties of wolframite-type oxides since the first works in the early 1990s. Mainly tungstates, which are the best known wolframites, but also tantalates and niobates, with an isomorphic ambient-pressure wolframite structure, have been included in this review. Apart from estimating the bulk moduli of all known wolframites, the cation-oxygen bond distances and their change with pressure have been correlated with their compressibility. The composition variations of all wolframites have been employed to understand their different structural phase transitions to post-wolframite structures as a response to high pressure. The number of Raman modes and the changes in the band-gap energy have also been analyzed in the basis of these compositional differences. The reviewed results are relevant for both fundamental science and for the development of wolframites as scintillating detectors. The possible next research avenues of wolframites under compression have also been evaluated.

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“…In particular, our group is involved in a research project on binary and complex metal oxides as potential alternatives to traditional metal activator based phosphors, because of their advantages of low toxicity, stability, tunable emission color, and low cost. These oxides include TiO2 [5], ZnO [6], ZnS [7], SnO2 [8], molybdates [9][10][11], and tungstates [12,13]. Among the numerous types of perovskite materials (ABO3), alkaline earth metal perovskite oxides are a veritable gold mine of diverse physical and chemical properties with large technological applications [14][15][16][17][18][19][20][21] based on ferroelectricity, piezoelectricity, non-linear optical behavior, and PL emissions, that that arise from the absence of inversion symmetry in a crystal structure [22].…”

Section: Introductionmentioning

confidence: 99%

Mechanism of photoluminescence in intrinsically disordered CaZrO3 crystals: First principles modeling of the excited electronic states

Oliveira

Gracia

Assis

et al. 2017

Journal of Alloys and Compounds

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CaZrO3 (CZO) powders were synthesized at different temperatures (400, 600, 800, and 1000 °C) and characterized by X-ray diffraction, Raman and ultraviolet-visible spectroscopic methods, along with photoluminescence (PL) emissions. First principle calculations based on the density functional theory (DFT), using a periodic cell models, provide a theoretical framework for understanding the PL spectra based on the localization and characterization of the ground and electronic excited states.Fundamental (singlet, s) and excited (singlet, s*, and triplet, t*) electronic states were localized and characterized using the ideal and distorted structures of CZO. Their corresponding geometries, electronic structures, and vibrational frequencies were obtained. A relationship between the different morphologies and structural behavior has also been established. Polarized structures were identified by the redistribution of the 4dz2, 4dyz, and 4dxy (Zr) orbitals at the conduction band and the 2pz (O) orbital in the valence band for s, s* and t*. Analysis of the vibrational eigenvector modes of these electronic states reveals a relationship between them via asymmetric bending and stretching modes that arise from Zr atom displacements due to polyhedral [ZrO6] distortion. Furthermore, the results provided an insight into the PL emissions of the as-synthesized CaZrO3 and led to the conclusion that the presence of electronically excited states is strongly related to the structural order-disorder effects (polyhedral distortion) at short range for both [ZrO6] and [CaO8] clusters.

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A combined theoretical and experimental study of electronic structure and optical properties of β-ZnMoO4 microcrystals

Cited by 89 publications

References 69 publications

Electronic structure of β-RbNd(MoO4)2 by XPS and XES

Electronic structure of β-RbNd(MoO4)2 by XPS and XES

A Brief Review of the Effects of Pressure on Wolframite-Type Oxides

Mechanism of photoluminescence in intrinsically disordered CaZrO3 crystals: First principles modeling of the excited electronic states

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