Electronic properties and Compton scattering studies of monoclinic tungsten dioxide

Heda, N.L.; Ahuja, Ushma

doi:10.1016/j.radphyschem.2014.06.013

Cited by 8 publications

(4 citation statements)

References 29 publications

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“…It is worth mentioning that a similar trend of unequal charge distribution was also observed in WO x (x=2 and 3) Heda and Ahuja, 2015) where the charge transfer from tungsten was unequally distributed among the oxygen atoms. From Table 2, our MP charge transfer data deduced from different approximations along with the data of Brik et al (2012) indicate that the amount of charge in W, O1 and O2 atoms are approximately same in ZnWO 4…”

Section: Mp Analysissupporting

confidence: 67%

Compton profiles and electronic structure of monoclinic zinc and cadmium tungstates

Meena

Heda

Mund

et al. 2015

Radiation Physics and Chemistry

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Section: Mp Analysissupporting

confidence: 67%

Compton profiles and electronic structure of monoclinic zinc and cadmium tungstates

Meena

Heda

Mund

et al. 2015

Radiation Physics and Chemistry

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“…Compared to other tungsten oxides, WO 2 presents relatively high conductivity properties. The energy bands and density of states from theoretical calculations confirm a metal-like behavior of WO 2 [45].…”

Section: Tungsten Dioxide (Wo 2 )mentioning

confidence: 60%

Tungsten-Based Catalysts for Environmental Applications

2021

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This review aims to give a general overview of the recent use of tungsten-based catalysts for wide environmental applications, with first some useful background information about tungsten oxides. Tungsten oxide materials exhibit suitable behaviors for surface reactions and catalysis such as acidic properties (mainly Brønsted sites), redox and adsorption properties (due to the presence of oxygen vacancies) and a photostimulation response under visible light (2.6–2.8 eV bandgap). Depending on the operating condition of the catalytic process, each of these behaviors is tunable by controlling structure and morphology (e.g., nanoplates, nanosheets, nanorods, nanowires, nanomesh, microflowers, hollow nanospheres) and/or interactions with other compounds such as conductors (carbon), semiconductors or other oxides (e.g., TiO2) and precious metals. WOx particles can be also dispersed on high specific surface area supports. Based on these behaviors, WO3-based catalysts were developed for numerous environmental applications. This review is divided into five main parts: structure of tungsten-based catalysts, acidity of supported tungsten oxide catalysts, WO3 catalysts for DeNOx applications, total oxidation of volatile organic compounds in gas phase and gas sensors and pollutant remediation in liquid phase (photocatalysis).

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“…Compton scattering (CS) has been marked as a well identified and versatile tool to deduce the fundamental ground state electron momentum densities (EMD), n(p), of various materials [16,17]. In case of isotropic system, the radial momentum distribution is given by I(p) = 4πp 2 n(p) and the Compton profile…”

Section: Introductionmentioning

confidence: 99%

“…Further, C is function of ω 1 , ω 2 , θ and p z as prescribed by Eisenberger and Reed [18]. Therefore, the CP is a very sensitive tool to validate the performance of various exchange-correlation potentials as incorporated in the band structure calculations [16,17].…”

Section: Introductionmentioning

confidence: 99%

Electronic properties of EuO and Eu₂O₃: FP-LAPW and LCAO computations and Compton spectroscopy strategies

Meena¹,

Meena²,

Ahuja³

et al. 2023

Phys. Scr.

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Spin projected energy bands and density of states (DOS) have been deduced using full potential linearized augmented plane wave (FP-LAPW) with density functional theory (DFT) to analyze the electronic properties of EuO and Eu2O3. Whereas the Mulliken population (MP) and Compton profiles (CPs) for both the compounds have been computed using linear combination of atomic orbitals (LCAO) with pure and hybrid DFT (WC1LYP) schemes. The MP analysis indicates EuO to be more covalent than Eu2O3. Our first ever CP measurements for Eu2O3 (using 20 Ci 137Cs Compton spectrometer) indicate DFT with generalized gradient approximation and WC1LYP as successful prescriptions for predicting the electronic properties of such rare-Earth oxides. In addition, equally normalized experimental CPs of Eu2O3 are compared with other rare-Earth oxides RE2O3 (RE = Nd, Sm, Er and Yb) to decide an overall trend of localisation of f-electrons. A metallic behaviour of Eu2O3 is observed on the basis of real-space analysis of experimental, LCAO and free electron theory based CPs of Eu2O3.

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Electronic properties and Compton scattering studies of monoclinic tungsten dioxide

Cited by 8 publications

References 29 publications

Compton profiles and electronic structure of monoclinic zinc and cadmium tungstates

Compton profiles and electronic structure of monoclinic zinc and cadmium tungstates

Tungsten-Based Catalysts for Environmental Applications

Electronic properties of EuO and Eu₂O₃: FP-LAPW and LCAO computations and Compton spectroscopy strategies

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Electronic properties and Compton scattering studies of monoclinic tungsten dioxide

Cited by 8 publications

References 29 publications

Compton profiles and electronic structure of monoclinic zinc and cadmium tungstates

Compton profiles and electronic structure of monoclinic zinc and cadmium tungstates

Tungsten-Based Catalysts for Environmental Applications

Electronic properties of EuO and Eu2O3: FP-LAPW and LCAO computations and Compton spectroscopy strategies

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Electronic properties of EuO and Eu₂O₃: FP-LAPW and LCAO computations and Compton spectroscopy strategies