Publications by authors named "Prathap Kumar Jharapla"
Article Synopsis
- The article examines nitrogen-rich 5-aminotetrazole alkali metal salts (M 5-At) and their structural and vibrational properties using density functional theory, confirming experimental results and showing unique vibrational modes.
- Pressure-dependent infrared spectra indicate differing behaviors in frequency shifts across the compounds, with Li 5-At demonstrating a red shift, while others display a blue shift in specific ranges.
- Electronic structure analysis shows that most compounds are indirect band gap insulators, with Li 5-At being an exception, and all materials exhibit optical anisotropy and effective UV absorption capabilities.
We report a detailed study on structural, vibrational, born effective charge (BEC), electronic and optical properties of the alkali metal perchlorates, MClO (M = Li, Na, K, Rb, Cs) based on Density functional theory. The ground state calculations are done using plane wave pseudopotential method by including dispersion corrected method for more accurate prediction of structural and vibrational frequencies. The calculated lattice parameters and bond lengths are consistent with the experimental values.
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