First principles calculation to investigate the effect of Mn substitution on Cu site in CeCu3−xMnxV4O12 (x = 0, 1, 2 and 3) system

Alharbi, F. F.; Mehmood, Shahid; Ali, Zahid; Aman, Salma; Khosa, Rabia Yasmin; Kostishyn, V.G.; Trukhanov, S. V.; Sayyed, M.I.; Тишкевич, Д.И.; Труханов, А.В.

doi:10.1039/d3ra00263b

Cited by 11 publications

(1 citation statement)

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“…Computer modeling based on density functional theory (DFT) can help in establishing the characteristic spectral features of moganite. Theoretical calculation from first principles makes it possible to fairly accurately predict the structural, electronic and vibrational properties of various objects, such as crystals (see e.g., [8,[26][27][28][29]) and molecules in different media (see e.g., [30][31][32]). This is necessary for the targeted planning of technologically complex experiments, especially with small amounts of the substance being studied in the volume of another phase.…”

Section: Introductionmentioning

confidence: 99%

Density Functional Study of Structural and Vibrational Properties of α-Moganite

Pankin,

Smirnov,

Roginskii

et al. 2023

Photonics

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α-moganite is a recently discovered polymorph of silica, commonly intergrown with quartz in natural microcrystalline silica samples. An important challenge is finding an effective method for estimating its amount in a sample under study, which is important for its applications, related to the technology of growth of dielectric layers, as well as for fundamental problems, related to the formation of both terrestrial and lunar mineral deposits and biogenic formation. One of these methods is vibrational spectroscopy, with the help of which the presence of a particular compound is determined by the presence of characteristic spectral lines. In this work, the search for such lines is carried out using density functional theory calculations and comparisons of the IR and Raman spectra of α-quartz and α-moganite. With the help of such calculations, the stability of the moganite structure has been proven for the first time, and its spectral characteristics have been determined over the entire range of vibrational frequencies. Several new spectral lines characteristic of α-moganite were discovered in the 65–85 cm−1 region. Moreover, the evolution of spectral peculiarities under hydrostatic pressure was studied.

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