Thin Solid Films, Vol.541, 9-11, 2013
Vibrational properties of 2H-PbI2 semiconductors studied via Density Functional Theory calculations
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-axis neutron scattering measurements. (C) 2012 Elsevier B.V. All rights reserved.