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We report here the analysis of vibrational properties of the ZnMoO4 by using theoretical and experimental approaches, well as results of high pressure experiments in this system. The analysis of the lattice dynamics calculations through the classical rigid ion model, was applied to determine the mode assignment in the triclinic phase of the ZnMoO 4 . Additionally, the experimental high-pressure Raman spectra of the ZnMoO 4 were carried out from 0 GPa up to 6.83 GPa to shed light on the structural stability of this system. The pressure-dependent studies showed that this crystal undergoes a first order phase transition at around 1.05 GPa. The Raman spectrum analysis of the new phase shows a significant change in the number of modes for the spectral range of 20-1000 cm -1 . The instability of this phase occurs due to the decrease of the MoO bond lengths in the high-pressure phase, connected with tilting and/or rotations of the MoO 4 tetrahedra leading to a disorder at the MoO 4 sites. The second and third phase transformations were observed, respectively, at about 2.9 GPa and 4.77 GPa, with strong evidences, in the Raman spectra, of crystal symmetry change. The principal component analysis (PCA) and the hierarchical cluster analysis (HCA) were used in order to infer the intervals of pressure where the different phases do exist. Discussion about the number of non equivalent sites for Mo ions and the kind of coordination for molybdenum atoms is also furnished., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2020 Elsevier B.V. All rights reserved.)

This work reports a theoretical and experimental study on the electronic and vibrational properties of Bi 2 (MoO 4 ) 3 . First-principle calculations were applied to increase the understanding on the properties of the chemical composition through the energy bands. The conduction band minimum (CBM) is found at the high symmetric Γ-point, while the valence-band maximum (VBM) is located between the Z and the Γ-points. Therefore, these facts confirm that the Bi 2 (MoO 4 ) 3 crystal is a semiconductor compound with an indirect band-gap of about 2.1 eV. Moreover, lattice dynamic properties were calculated using density functional perturbation theory (DFPT) in order to assign the experimental Raman bands. In addition, we performed temperature-dependent Raman spectroscopic studies in the Bi 2 (MoO 4 ) 3 crystals to obtain information on structural changes induced by effects of the temperature change. From the changes observed in the Raman spectra phase transitions at ∼ 668 and 833 K were inferred, with the last one possibly related to the disorder due to the heating process., (Copyright © 2019 Elsevier B.V. All rights reserved.)

In this study, the vibrational frequencies of myristic acid (CH 3 (CH 2 ) 12 COOH) were obtained using density functional theory calculations, and the results were compared with experimental Raman and infrared data. Additionally, Raman spectra of crystalline myristic acid were recorded in the 300-20 K range. Raman spectroscopy gives important insights into the effect of low temperatures on its monoclinic phase. X-ray diffraction was performed from 298 to 133 K to provide additional information about the cryogenic behavior of the crystals. These undergo a phase transformation, which was confirmed by differential scanning calorimetry through an enthalpy anomaly observed at low temperatures. Raman spectra and X-ray diffraction refinement of the cell parameters in combination with differential scanning calorimetry at low temperatures revealed slight modifications, confirming a conformational change in the myristic acid molecules involving rearrangement of dimers within the unit cell., (Copyright © 2018. Published by Elsevier B.V.)