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ISSN 2063-5346
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Lattice Dynamical Investigations of Raman and IR modes in certain inorganic complexes

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Jaya Singh, Nempal Singh
» doi: 10.31838/ecb/2023.12.si4.125

Abstract

Inorganic complexes containing transition metal ions and chalcogenide anions have gained significant attention in recent years due to their potential applications in various technological fields, such as energy storage and conversion, catalysis, and optoelectronics. The vibrational properties of these materials are essential for their understanding and practical applications. The lattice dynamics of these materials can be investigated using advanced experimental techniques, such as inelastic neutron scattering and high-resolution Raman spectroscopy. Theoretical investigations, such as Density Functional Theory (DFT) calculations, are necessary to predict and analyze the vibrational properties of these materials. In this research paper, we present the results of lattice dynamical investigations of Raman and IR modes in certain inorganic complexes using DFT calculations. We investigated a series of transition metal chalcogenides including FeS, MnS, CoS, NiS, CuS, and ZnS. The phonon dispersions, density of states, Raman and IR spectra, and vibrational frequencies of these materials were calculated and analyzed using the Quantum ESPRESSO package with the GGA functional. Our results provide insights into the vibrational properties of these materials and their relationship with their electronic and structural properties. These insights can be applied to the design and optimization of new materials for various technological applications

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