Investigation of MgO Powders Synthesized by Liquid-Phase Method

Zaidi, B.; Belghit, S.; Ullah, Muhammad Sana; Hadjoudja, B.; Guerraoui, A.; Gagui, S.; Houaidji, Naoual; Chouial, B.; Shekhar, Chander

doi:10.15407/mfint.41.08.1121

Cited by 5 publications

(1 citation statement)

References 18 publications

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“…The pure MgO-NPs and doped specimens were prepared via various routes, such as microwave. sol-gel [30], liquid-.phase [31], co-.precipitation [32], combustion [33], green synthesis [34], hard templating pathway [35], aerogel route [36], spinning disk reactor [37] sol-gel [26] and modification Pechini method [38]. The method of Pechini was selected as a favorite one due to its remarkable preparation of high-temperature superconductors, catalysts, and ceramics, magnetic materials [39].…”

Section: Introductionmentioning

confidence: 99%

Structural Characterization of (Mg(1-x)pbxO)-NPs by Modified Pechini Method

Najem¹,

Rasin²,

Edrees³

2022

ETJ

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 The structure revealed that all the specimens have identical space groups and index well to a cubic structure.  Crystallite size was increased with increasing the fraction of doping except for (Mg0.97Pb0.03O) due to the formation of PbO oxide.  The molecular vibration of the pure and doped specimens has the same framework.  As the incorporation of Pb 2 + ions increased, the bands got broader, and the intensities increased in the range of 800-400 cm -1 . The structural characterization was discussed in the present paper of the pure MgO nanoparticles and the doped (Mg(1-x)pbxO) nanoparticles specimens, where (0 ≤ x ≤ 0.03). The modified Pechini method was used to prepare all the specimens. From (DTA), the convenient temperature of decomposition from Mg(OH)2 to MgO was above 375°C. The structure investigation (XRD) revealed that all the specimens have identical space groups and index well to cubic structures. The obtained crystallite size by Scherrer's equation was increased with increasing the fraction of doping except for (Mg0.97Pb0.03O) due to the formation of PbO oxide. The molecular vibration by FTIR demonstrated that all the pure and doped specimens have the same framework. As the incorporation of Pb2+ ions increases, the bands get broader, and the intensities increase in the ranging 800-400 cm-1 due to vibrations of O-Mg and O-Pb bands, respectively.

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Section: Introductionmentioning

confidence: 99%

Structural Characterization of (Mg(1-x)pbxO)-NPs by Modified Pechini Method

Najem¹,

Rasin²,

Edrees³

2022

ETJ

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Accurate prediction of the properties of materials using the CAM‐B3LYP density functional

Reimers

Ford

et al. 2021

J Comput Chem

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Density functionals with asymptotic corrections to the long-range potential provide entry-level methods for calculations on molecules that can sustain charge transfer, but similar applications in materials science are rare. We describe an implementation of the CAM-B3LYP range-separated functional within the Vienna Ab-initio Simulation Package (VASP) framework, together with its analytical functional derivatives.Results obtained for eight representative materials: aluminum, diamond, graphene, silicon, NaCl, MgO, 2D h-BN, and 3D h-BN, indicate that CAM-B3LYP predictions embody mean-absolute deviations (MAD) compared to HSE06 that are reduced by a factor of six for lattice parameters, four for quasiparticle band gaps, three for the lowest optical excitation energies, and six for exciton binding energies. Further, CAM-B3LYP appears competitive compared to ab initio G 0 W 0 and Bethe-Salpeter equation approaches. The CAM-B3LYP implementation in VASP was verified by comparison of optimized geometries and reaction energies for isolated molecules taken from the ACCDB database, evaluated in large periodic unit cells, to analogous results obtained using Gaussian basis sets. Using standard GW pseudopotentials and energy cutoffs for the plane-wave calculations and the aug-cc-pV5Z basis set for the atomic-basis ones, the MAD in energy for 1738 chemical reactions was 0.34 kcal mol À1 , while for 480 unique bond lengths this was 0.0036 Å; these values reduced to 0.28 kcal mol À1 (largest error 0.94 kcal mol À1 ) and 0.0009 Å by increasing the plane-wave cutoff energy to 850 eV.

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