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Vibrational properties of 2H-PbI2 semiconductors studied via Density Functional Theory calculations

L. Pedesseau, J. Even , C. Katan, F. Raouafi , Y. Wei, E. Deleporte , J.-M. Jancu Thin Solid Films in press

Density Functional Theory is used to study the vibrational properties of 2H-PbI2 semiconductor. The Born charge tensors are determined. Calculated phonon frequencies at the Brillouin zone center are compared to Raman scattering and IR absorption measurements. The computed Raman spectra show a good agreement with available experimental data. The simulated phonon dispersion curves are compared with triple-axisneutron scattering measurements.

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