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

[摘要] 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.

[发布日期] 2013-08-03

[效力级别]  Proceedings Paper

[关键词] DFT;Vibrational properties;Semiconductor